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

• ChemBase编号: 755870
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2nc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(n1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H21N5O2/c26-20(27)17-4-1-5-18(23-17)24-11-2-3-16(14-24)19-22-10-12-25(19)13-15-6-8-21-9-7-15/h1,4-10,12,16H,2-3,11,13-14H2,(H,26,27)
• InChIKey: BAQCIHMEAJOSGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7272568
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13977802
• LogD (pH = 7.4): 0.70516115
• Log P: 0.826889
• 摩尔折射率: 101.9175 cm^3
• 极化性: 38.17798 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