4-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}benzonitrile

• ChemBase编号: 635686
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: [C@H]1([C@H](CN(C1)Cc1ccc(C#N)cc1)O)N1CCCCC1
• Canonical SMILES: N#Cc1ccc(cc1)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C17H23N3O/c18-10-14-4-6-15(7-5-14)11-19-12-16(17(21)13-19)20-8-2-1-3-9-20/h4-7,16-17,21H,1-3,8-9,11-13H2/t16-,17-/m0/s1
• InChIKey: LFFLAJHSVUHHOC-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}benzonitrile
• 别名: 4-{[(3S*,4S*)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.185038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.451492
• LogD (pH = 7.4): 0.08454313
• Log P: 1.8976566
• 摩尔折射率: 84.1471 cm^3
• 极化性: 32.791252 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.34
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3