2-{4-[4-(diethylcarbamoyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase编号: 409309
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(nnn(c1)C1CCN(c2c(C(=O)O)cccn2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)c1ncccc1C(=O)O)CC
• InChI: InChI=1S/C18H24N6O3/c1-3-22(4-2)17(25)15-12-24(21-20-15)13-7-10-23(11-8-13)16-14(18(26)27)6-5-9-19-16/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H,26,27)
• InChIKey: FLWRFRXLTGBKIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4448383
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.29745236
• LogD (pH = 7.4): -1.1286892
• Log P: -0.25800753
• 摩尔折射率: 112.6778 cm^3
• 极化性: 37.1212 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.58
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6