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

• ChemBase编号: 356770
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C(CCc2ncccc2)CCCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C21H26N2O3/c1-26-20-11-8-16(14-19(20)21(24)25)15-23-13-5-3-7-18(23)10-9-17-6-2-4-12-22-17/h2,4,6,8,11-12,14,18H,3,5,7,9-10,13,15H2,1H3,(H,24,25)
• InChIKey: ISWWXANYPNRIMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1988463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6750091
• LogD (pH = 7.4): 0.70076567
• Log P: 0.7047564
• 摩尔折射率: 101.5202 cm^3
• 极化性: 39.315308 Å^3
• 极化表面积: 62.66 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: 3.05
• LOG S: -3.09
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7