N-[(2-methoxyphenyl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 418769
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(OC)cccc2)C1)CCCc1ccccc1
• Canonical SMILES: COc1ccccc1CNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-28-21-12-6-5-11-19(21)16-24-23(27)20-13-14-22(26)25(17-20)15-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12,20H,7,10,13-17H2,1H3,(H,24,27)
• InChIKey: BFFTWVXDGFWRPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-(2-methoxybenzyl)-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9085255
• LogD (pH = 7.4): 2.9085257
• Log P: 2.9085257
• 摩尔折射率: 109.6048 cm^3
• 极化性: 42.540363 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.14
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7