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(3S,4S)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
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ChemBase ID:
866060
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Molecular Formular:
C20H21N3O3
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Molecular Mass:
351.39904
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Monoisotopic Mass:
351.15829155
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SMILES and InChIs
SMILES:
n1c([nH]c2c1cccc2)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
Canonical SMILES:
O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C20H21N3O3/c24-17-10-23(11-20-21-15-3-1-2-4-16(15)22-20)8-7-14(17)13-5-6-18-19(9-13)26-12-25-18/h1-6,9,14,17,24H,7-8,10-12H2,(H,21,22)/t14-,17+/m0/s1
InChIKey:
GIQSULQTDBSXEF-WMLDXEAASA-N
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Cite this record
CBID:866060 http://www.chembase.cn/molecule-866060.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,4S)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
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IUPAC Traditional name
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(3S,4S)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
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Synonyms
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(3S*,4S*)-1-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)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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11.479968
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.5293731
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LogD (pH = 7.4)
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1.9806309
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Log P
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2.17154
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Molar Refractivity
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96.6752 cm3
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Polarizability
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39.086777 Å3
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Polar Surface Area
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70.61 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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2.55
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LOG S
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-2.93
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Polar Surface Area
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70.61 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent