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

• ChemBase编号: 367805
• 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)CN1C(CCN2CCCC2)CCCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C20H30N2O3/c1-25-19-8-7-16(14-18(19)20(23)24)15-22-12-3-2-6-17(22)9-13-21-10-4-5-11-21/h7-8,14,17H,2-6,9-13,15H2,1H3,(H,23,24)
• InChIKey: AFKFSVIVWGJYCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1948752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8481503
• LogD (pH = 7.4): -0.23904197
• Log P: 0.039122853
• 摩尔折射率: 100.5578 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.14
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7