5-chloro-6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase编号: 599182
• 分子式: C20H20ClN5O2
• 平均质量: 397.8581
• 单一同位素质量: 397.13055259
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2ncc(C(=O)O)cc2Cl)CCC1
• Canonical SMILES: Clc1cc(cnc1N1CCCC(C1)c1nccn1Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C20H20ClN5O2/c21-17-10-16(20(27)28)11-24-19(17)25-8-1-2-15(13-25)18-23-7-9-26(18)12-14-3-5-22-6-4-14/h3-7,9-11,15H,1-2,8,12-13H2,(H,27,28)
• InChIKey: BZHQSJRENLQQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 5-chloro-6-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carboxylic acid
• 别名: 5-chloro-6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.8861973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2687238
• LogD (pH = 7.4): 0.97629076
• Log P: 1.4255388
• 摩尔折射率: 107.0943 cm^3
• 极化性: 40.09521 Å^3
• 极化表面积: 84.14 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: 2.64
• LOG S: -3.06
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5