2-[(3-benzoylpiperidin-1-yl)methyl]pyridine-3-carboxylic acid

• ChemBase编号: 649244
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(c(CN2CC(C(=O)c3ccccc3)CCC2)nccc1)C(=O)O
• Canonical SMILES: O=C(c1ccccc1)C1CCCN(C1)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C19H20N2O3/c22-18(14-6-2-1-3-7-14)15-8-5-11-21(12-15)13-17-16(19(23)24)9-4-10-20-17/h1-4,6-7,9-10,15H,5,8,11-13H2,(H,23,24)
• InChIKey: LUWOJRVCLXZMMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1667876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25371864
• LogD (pH = 7.4): -0.57310057
• Log P: -0.2523356
• 摩尔折射率: 91.2228 cm^3
• 极化性: 35.087708 Å^3
• 极化表面积: 70.5 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -1.75
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5