2-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 503292
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2c(C(=O)O)cccn2)CCC1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H22N4O2/c1-13-5-2-8-16-18(13)23-19(22-16)14-6-4-10-24(11-14)12-17-15(20(25)26)7-3-9-21-17/h2-3,5,7-9,14H,4,6,10-12H2,1H3,(H,22,23)(H,25,26)
• InChIKey: CTHZCSYHVKWQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl}nicotinic acid

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.168797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27660412
• LogD (pH = 7.4): 0.04418164
• Log P: 0.06535348
• 摩尔折射率: 99.2124 cm^3
• 极化性: 39.194885 Å^3
• 极化表面积: 82.11 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.19
• 极化表面积: 82.11 Å^2