6-[3-(3-methylphenyl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 706685
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: n1c(N2CC(c3cc(ccc3)C)CCC2)cccc1C(=O)O
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C18H20N2O2/c1-13-5-2-6-14(11-13)15-7-4-10-20(12-15)17-9-3-8-16(19-17)18(21)22/h2-3,5-6,8-9,11,15H,4,7,10,12H2,1H3,(H,21,22)
• InChIKey: QODVHESAMUUUCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3-methylphenyl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[3-(3-methylphenyl)piperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 6-[3-(3-methylphenyl)-1-piperidinyl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7273517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3197808
• LogD (pH = 7.4): 1.7707381
• Log P: 2.335366
• 摩尔折射率: 87.2772 cm^3
• 极化性: 32.65863 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.16
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3