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

• ChemBase编号: 440760
• 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(c2nc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(n1)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H21N5O2/c26-20(27)17-6-1-7-18(23-17)24-10-3-5-16(14-24)19-22-9-11-25(19)13-15-4-2-8-21-12-15/h1-2,4,6-9,11-12,16H,3,5,10,13-14H2,(H,26,27)
• InChIKey: JUMMFUHWWHWNAY-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-2-carboxylic acid
• IUPAC传统名: 6-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-2-carboxylic acid
• 别名: 6-{3-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7271937
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.043782067
• LogD (pH = 7.4): 0.69861346
• Log P: 0.8240325
• 摩尔折射率: 101.9175 cm^3
• 极化性: 38.17958 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: 0.58
• LOG S: -1.04
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5