6-methyl-2-(3-methyl-3-phenylpiperidin-1-yl)pyridine-3-carboxylic acid

• ChemBase编号: 780968
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Cc1ccc(c(n1)N1CCCC(C1)(C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H22N2O2/c1-14-9-10-16(18(22)23)17(20-14)21-12-6-11-19(2,13-21)15-7-4-3-5-8-15/h3-5,7-10H,6,11-13H2,1-2H3,(H,22,23)
• InChIKey: CRRGAORGLHLOSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(3-methyl-3-phenylpiperidin-1-yl)pyridine-3-carboxylic acid
• IUPAC传统名: 6-methyl-2-(3-methyl-3-phenylpiperidin-1-yl)pyridine-3-carboxylic acid
• 别名: 6-methyl-2-(3-methyl-3-phenylpiperidin-1-yl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.655071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8478599
• LogD (pH = 7.4): 1.4611357
• Log P: 1.8542761
• 摩尔折射率: 91.5976 cm^3
• 极化性: 34.49566 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: 3.78
• LOG S: -7.03
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3