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

• ChemBase编号: 536297
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2ncc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H21N5O2/c26-20(27)15-6-7-18(23-12-15)24-10-3-4-16(13-24)19-22-9-11-25(19)14-17-5-1-2-8-21-17/h1-2,5-9,11-12,16H,3-4,10,13-14H2,(H,26,27)
• InChIKey: MYCMZGAWOMIHOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.9775445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16744605
• LogD (pH = 7.4): 0.43930298
• Log P: 0.65369064
• 摩尔折射率: 101.7673 cm^3
• 极化性: 38.173782 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