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3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]propan-1-one
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ChemBase ID:
320295
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Molecular Formular:
C20H21ClN4O2
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Molecular Mass:
384.85934
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Monoisotopic Mass:
384.13530361
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SMILES and InChIs
SMILES:
n1c(n[nH]c1CCC(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)Cl
Canonical SMILES:
O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCc1[nH]nc(n1)Cl
InChI:
InChI=1S/C20H21ClN4O2/c21-20-22-18(23-24-20)7-8-19(27)25-10-9-16(17(26)12-25)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11,16-17,26H,7-10,12H2,(H,22,23,24)/t16-,17+/m0/s1
InChIKey:
SOZJSRVITYWNEV-DLBZAZTESA-N
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Cite this record
CBID:320295 http://www.chembase.cn/molecule-320295.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]propan-1-one
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IUPAC Traditional name
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3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]propan-1-one
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Synonyms
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(3S*,4S*)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-(2-naphthyl)piperidin-3-ol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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8.375557
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.3509493
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LogD (pH = 7.4)
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2.3089628
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Log P
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2.3515136
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Molar Refractivity
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105.888 cm3
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Polarizability
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41.185406 Å3
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Polar Surface Area
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82.11 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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2.08
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LOG S
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-3.78
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Polar Surface Area
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82.11 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent