N-[(4-hydroxyazepan-4-yl)methyl]-1-methyl-4-phenylpiperidine-4-carboxamide

• ChemBase编号: 642366
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(C(=O)NCC2(CCNCCC2)O)(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(C(=O)NCC1(O)CCNCCC1)c1ccccc1
• InChI: InChI=1S/C20H31N3O2/c1-23-14-10-20(11-15-23,17-6-3-2-4-7-17)18(24)22-16-19(25)8-5-12-21-13-9-19/h2-4,6-7,21,25H,5,8-16H2,1H3,(H,22,24)
• InChIKey: KDXUDQXEHSHRCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-1-methyl-4-phenylpiperidine-4-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-1-methyl-4-phenylpiperidine-4-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-1-methyl-4-phenyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.343829
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.516045
• LogD (pH = 7.4): -2.9844494
• Log P: 0.7646194
• 摩尔折射率: 100.6678 cm^3
• 极化性: 39.533253 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 0.54
• LOG S: -2.18
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4