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

• ChemBase编号: 603782
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CC(c2n(ccn2)Cc2ccncc2)CCC1
• Canonical SMILES: Cc1ccc(c(n1)N1CCCC(C1)c1nccn1Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C21H23N5O2/c1-15-4-5-18(21(27)28)20(24-15)25-11-2-3-17(14-25)19-23-10-12-26(19)13-16-6-8-22-9-7-16/h4-10,12,17H,2-3,11,13-14H2,1H3,(H,27,28)
• InChIKey: AXORCUSRBFSZCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6550784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5798978
• LogD (pH = 7.4): 0.4019348
• Log P: 0.46650764
• 摩尔折射率: 106.881 cm^3
• 极化性: 39.935696 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: 0.99
• LOG S: -1.5
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5