4-hydroxy-1-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 649430
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(C(=O)NCCN2CCC(CC2)c2ccccc2)(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H31N3O2/c1-22-14-9-20(25,10-15-22)19(24)21-11-16-23-12-7-18(8-13-23)17-5-3-2-4-6-17/h2-6,18,25H,7-16H2,1H3,(H,21,24)
• InChIKey: ZIYYKWWOQGOBSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 4-hydroxy-1-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 4-hydroxy-1-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.736404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3836246
• LogD (pH = 7.4): -0.84550285
• Log P: 0.9209267
• 摩尔折射率: 101.3604 cm^3
• 极化性: 39.45802 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.31
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5