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

• ChemBase编号: 461944
• 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)Cc1ccncc1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H21N5O2/c26-20(27)17-1-2-18(23-13-17)24-10-5-16(6-11-24)19-22-9-12-25(19)14-15-3-7-21-8-4-15/h1-4,7-9,12-13,16H,5-6,10-11,14H2,(H,26,27)
• InChIKey: YLECDSZSDQVFOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.9779297
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24085331
• LogD (pH = 7.4): 0.285624
• Log P: 0.47067365
• 摩尔折射率: 102.4435 cm^3
• 极化性: 38.17172 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