6-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-3-carboxylic acid

• ChemBase编号: 440817
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(c(nnc1CN(C)C)C1CN(c2ncc(C(=O)O)cc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)c1ccc(cn1)C(=O)O)C
• InChI: InChI=1S/C17H24N6O2/c1-21(2)11-15-19-20-16(22(15)3)13-5-4-8-23(10-13)14-7-6-12(9-18-14)17(24)25/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,24,25)
• InChIKey: FURGRYXJHZEPRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-3-carboxylic acid
• IUPAC传统名: 6-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-3-carboxylic acid
• 别名: 6-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.0782025
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9218307
• LogD (pH = 7.4): -1.8623354
• Log P: -1.5983056
• 摩尔折射率: 97.9197 cm^3
• 极化性: 35.670734 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.14
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5