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

• ChemBase编号: 354421
• 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)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: Cc1ccc(c(n1)N1CCC(CC1)c1nccn1Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C21H23N5O2/c1-15-4-5-18(21(27)28)20(24-15)25-10-6-17(7-11-25)19-23-9-12-26(19)14-16-3-2-8-22-13-16/h2-5,8-9,12-13,17H,6-7,10-11,14H2,1H3,(H,27,28)
• InChIKey: PJZJEGKKNGUWHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.47
• 极化表面积: 84.14 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 2.6571238
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6560473
• LogD (pH = 7.4): 0.29212636
• Log P: 0.33773327
• 摩尔折射率: 107.035 cm^3
• 极化性: 39.937702 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5