2-methoxy-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 500207
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(C(N2CCCC2)C)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C20H30N2O3/c1-15(22-9-3-4-10-22)17-7-11-21(12-8-17)14-16-5-6-19(25-2)18(13-16)20(23)24/h5-6,13,15,17H,3-4,7-12,14H2,1-2H3,(H,23,24)
• InChIKey: VIIRJRJSLZJGIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC传统名: 2-methoxy-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid
• 别名: 2-methoxy-5-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2229722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6829731
• LogD (pH = 7.4): -0.9080583
• Log P: -0.07024929
• 摩尔折射率: 100.549 cm^3
• 极化性: 38.860165 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.01
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6