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

• ChemBase编号: 415942
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(c(ncc1)C1CCN(c2ncc(C(=O)O)cc2)CC1)Cc1cnccc1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H21N5O2/c26-20(27)17-3-4-18(23-13-17)24-9-5-16(6-10-24)19-22-8-11-25(19)14-15-2-1-7-21-12-15/h1-4,7-8,11-13,16H,5-6,9-10,14H2,(H,26,27)
• InChIKey: ZFHTXVXAJDACCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.9778174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14426236
• LogD (pH = 7.4): 0.28027415
• Log P: 0.46902564
• 摩尔折射率: 102.4435 cm^3
• 极化性: 38.17332 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: 1.0
• LOG S: -1.4
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5