N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(piperidin-4-yl)piperidin-3-yl]propanamide

• ChemBase编号: 675908
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)C1CCNCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C1CCNCC1
• InChI: InChI=1S/C22H35N3O3/c1-27-20-7-6-18(21(14-20)28-2)15-24-22(26)8-5-17-4-3-13-25(16-17)19-9-11-23-12-10-19/h6-7,14,17,19,23H,3-5,8-13,15-16H2,1-2H3,(H,24,26)
• InChIKey: NMRBFLBZPCFFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(piperidin-4-yl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(piperidin-4-yl)piperidin-3-yl]propanamide
• 别名: 3-(1,4'-bipiperidin-3-yl)-N-(2,4-dimethoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.590494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.312978
• LogD (pH = 7.4): -2.128291
• Log P: 1.4440262
• 摩尔折射率: 111.8834 cm^3
• 极化性: 43.945557 Å^3
• 极化表面积: 62.83 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: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.65
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8