2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 552967
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)c(C(=O)N)cccn1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2ncccc2C(=O)N)C)ccc1OC
• InChI: InChI=1S/C22H30N4O3/c1-25(13-10-16-8-9-19(28-2)20(14-16)29-3)17-6-5-12-26(15-17)22-18(21(23)27)7-4-11-24-22/h4,7-9,11,14,17H,5-6,10,12-13,15H2,1-3H3,(H2,23,27)
• InChIKey: WXSQJRPENBHUSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)pyridine-3-carboxamide
• 别名: 2-{3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.745122
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.86382836
• LogD (pH = 7.4): 0.5540401
• Log P: 2.490716
• 摩尔折射率: 115.2459 cm^3
• 极化性: 43.4894 Å^3
• 极化表面积: 80.92 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: 1
• Log P: 1.89
• LOG S: -3.72
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 8