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3-[({1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}oxy)methyl]pyridine
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ChemBase ID:
340309
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Molecular Formular:
C23H27N5O2
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Molecular Mass:
405.49278
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Monoisotopic Mass:
405.21647513
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SMILES and InChIs
SMILES:
c1(nnn(c1)CCCc1ccccc1)C(=O)N1CCC(CC1)OCc1cnccc1
Canonical SMILES:
O=C(c1nnn(c1)CCCc1ccccc1)N1CCC(CC1)OCc1cccnc1
InChI:
InChI=1S/C23H27N5O2/c29-23(22-17-28(26-25-22)13-5-9-19-6-2-1-3-7-19)27-14-10-21(11-15-27)30-18-20-8-4-12-24-16-20/h1-4,6-8,12,16-17,21H,5,9-11,13-15,18H2
InChIKey:
VFFRYUACBMNRBM-UHFFFAOYSA-N
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Cite this record
CBID:340309 http://www.chembase.cn/molecule-340309.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[({1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}oxy)methyl]pyridine
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IUPAC Traditional name
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3-[({1-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}oxy)methyl]pyridine
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Synonyms
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3-{[(1-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)oxy]methyl}pyridine
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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)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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2.5696132
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LogD (pH = 7.4)
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2.6289372
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Log P
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2.6297626
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Molar Refractivity
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126.718 cm3
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Polarizability
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43.7721 Å3
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Polar Surface Area
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73.14 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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0
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Log P
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1.16
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LOG S
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-4.92
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Polar Surface Area
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73.14 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent