N-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 353315
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(CC(C(=O)NCc2ccc(cc2)OC)CCC1)C1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C20H31N3O2/c1-22-12-9-18(10-13-22)23-11-3-4-17(15-23)20(24)21-14-16-5-7-19(25-2)8-6-16/h5-8,17-18H,3-4,9-15H2,1-2H3,(H,21,24)
• InChIKey: VPNWNTHQHWLTBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-(4-methoxybenzyl)-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.705089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6995108
• LogD (pH = 7.4): -1.5527432
• Log P: 1.429529
• 摩尔折射率: 101.4618 cm^3
• 极化性: 39.589493 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.62
• LOG S: -1.76
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4