1-(1-cyclohexanecarbonylpiperidin-4-yl)-N-[2-(dimethylamino)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 789460
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2CCCCC2)CC1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)C1CCCCC1)C
• InChI: InChI=1S/C19H32N6O2/c1-23(2)13-10-20-18(26)17-14-25(22-21-17)16-8-11-24(12-9-16)19(27)15-6-4-3-5-7-15/h14-16H,3-13H2,1-2H3,(H,20,26)
• InChIKey: PZLJVZBCQQCRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexanecarbonylpiperidin-4-yl)-N-[2-(dimethylamino)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(1-cyclohexanecarbonylpiperidin-4-yl)-N-[2-(dimethylamino)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(cyclohexylcarbonyl)-4-piperidinyl]-N-[2-(dimethylamino)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.709013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0214968
• LogD (pH = 7.4): -0.2729307
• Log P: 0.8662439
• 摩尔折射率: 115.8651 cm^3
• 极化性: 39.875965 Å^3
• 极化表面积: 83.36 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: 1.4
• LOG S: -3.17
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5