2-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 647588
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(CN2C(CCc3ncccc3)CCCC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C19H23N3O2/c23-19(24)17-8-5-12-21-18(17)14-22-13-4-2-7-16(22)10-9-15-6-1-3-11-20-15/h1,3,5-6,8,11-12,16H,2,4,7,9-10,13-14H2,(H,23,24)
• InChIKey: AXBXKEVYRKJZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid
• 别名: 2-{[2-(2-pyridin-2-ylethyl)piperidin-1-yl]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1411142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29748538
• LogD (pH = 7.4): -0.3042105
• Log P: -0.27645892
• 摩尔折射率: 92.3779 cm^3
• 极化性: 35.90082 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -0.47
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6