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

• ChemBase编号: 594646
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2ncc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H21N5O2/c26-20(27)16-5-6-18(23-12-16)24-9-2-4-17(14-24)19-22-8-10-25(19)13-15-3-1-7-21-11-15/h1,3,5-8,10-12,17H,2,4,9,13-14H2,(H,26,27)
• InChIKey: RCQQNOPZQOHWQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.9777964
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.023682112
• LogD (pH = 7.4): 0.37215203
• Log P: 0.58263624
• 摩尔折射率: 102.2895 cm^3
• 极化性: 38.172916 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: 1.03
• LOG S: -1.43
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5