1-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 510434
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C(=O)(C1CCN(CC1)C)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H31N3O/c1-22-13-9-18(10-14-22)20(24)21-11-15-23-12-5-8-19(16-23)17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,21,24)
• InChIKey: WIFATAHWKLOWQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.141432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8911183
• LogD (pH = 7.4): -0.49385613
• Log P: 2.047801
• 摩尔折射率: 99.8166 cm^3
• 极化性: 38.85326 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.48
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5