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

• ChemBase编号: 647604
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(nnc1C1CCN(c2c(C(=O)O)cccn2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncccc1C(=O)O)CN(C)C
• InChI: InChI=1S/C18H26N6O2/c1-4-24-15(12-22(2)3)20-21-16(24)13-7-10-23(11-8-13)17-14(18(25)26)6-5-9-19-17/h5-6,9,13H,4,7-8,10-12H2,1-3H3,(H,25,26)
• InChIKey: IDGZHFUAIAMZHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 2.4884844
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6957054
• LogD (pH = 7.4): -1.5011071
• Log P: -1.2724751
• 摩尔折射率: 102.8223 cm^3
• 极化性: 37.507336 Å^3

Provided by Chembridge

• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.25