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

• ChemBase编号: 500307
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: [C@H]1([C@H](CN(C1)Cc1ccc(NC(=O)C)cc1)O)N1CCCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C18H27N3O2/c1-14(22)19-16-7-5-15(6-8-16)11-20-12-17(18(23)13-20)21-9-3-2-4-10-21/h5-8,17-18,23H,2-4,9-13H2,1H3,(H,19,22)/t17-,18-/m0/s1
• InChIKey: KECIHHSZGGSLHV-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.960773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1290073
• LogD (pH = 7.4): -0.5969009
• Log P: 1.2792708
• 摩尔折射率: 93.2885 cm^3
• 极化性: 35.83391 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.83
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4