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

• ChemBase编号: 769951
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)c(C(=O)O)cccn1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2ncccc2C(=O)O)C)ccc1OC
• InChI: InChI=1S/C22H29N3O4/c1-24(13-10-16-8-9-19(28-2)20(14-16)29-3)17-6-5-12-25(15-17)21-18(22(26)27)7-4-11-23-21/h4,7-9,11,14,17H,5-6,10,12-13,15H2,1-3H3,(H,26,27)
• InChIKey: BWAGFRUBFVOJEP-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-carboxylic acid
• IUPAC传统名: 2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)pyridine-3-carboxylic acid
• 别名: 2-{3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}nicotinic acid

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 2.3315845
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.27302814
• LogD (pH = 7.4): 0.560164
• Log P: 0.5540762
• 摩尔折射率: 113.4237 cm^3
• 极化性: 42.987316 Å^3
• 极化表面积: 75.13 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.94
• 极化表面积: 75.13 Å^2