1-(2,2-diphenylethyl)-N-methylpiperidine-2-carboxamide

• ChemBase编号: 756313
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: N1(CC(c2ccccc2)c2ccccc2)C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H26N2O/c1-22-21(24)20-14-8-9-15-23(20)16-19(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-7,10-13,19-20H,8-9,14-16H2,1H3,(H,22,24)
• InChIKey: RBMZILLJPPXTGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-diphenylethyl)-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-(2,2-diphenylethyl)-N-methylpiperidine-2-carboxamide
• 别名: 1-(2,2-diphenylethyl)-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.969312
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.63195384
• LogD (pH = 7.4): 2.3365324
• Log P: 3.6591198
• 摩尔折射率: 98.6131 cm^3
• 极化性: 38.463295 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.17
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5