4-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 865073
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(c1ccc(C2CN(CCc3nc(ccc3)C)CCC2)cc1)O
• Canonical SMILES: Cc1cccc(n1)CCN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H24N2O2/c1-15-4-2-6-19(21-15)11-13-22-12-3-5-18(14-22)16-7-9-17(10-8-16)20(23)24/h2,4,6-10,18H,3,5,11-14H2,1H3,(H,23,24)
• InChIKey: LYLSNMRKWVSNEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.797018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38372198
• LogD (pH = 7.4): 0.42044628
• Log P: 0.4214514
• 摩尔折射率: 95.1773 cm^3
• 极化性: 36.64641 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.17
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5