4-(4-butyl-1H-1,2,3-triazol-1-yl)-1-(2,2-diethylcyclopropanecarbonyl)piperidine

• ChemBase编号: 361495
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: C1(C(C1)(CC)CC)C(=O)N1CCC(n2nnc(c2)CCCC)CC1
• Canonical SMILES: CCCCc1nnn(c1)C1CCN(CC1)C(=O)C1CC1(CC)CC
• InChI: InChI=1S/C19H32N4O/c1-4-7-8-15-14-23(21-20-15)16-9-11-22(12-10-16)18(24)17-13-19(17,5-2)6-3/h14,16-17H,4-13H2,1-3H3
• InChIKey: YKEKFVYXVUSIDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-butyl-1H-1,2,3-triazol-1-yl)-1-(2,2-diethylcyclopropanecarbonyl)piperidine
• IUPAC传统名: 4-(4-butyl-1,2,3-triazol-1-yl)-1-(2,2-diethylcyclopropanecarbonyl)piperidine
• 别名: 4-(4-butyl-1H-1,2,3-triazol-1-yl)-1-[(2,2-diethylcyclopropyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2509668
• LogD (pH = 7.4): 3.2509735
• Log P: 3.2509737
• 摩尔折射率: 107.086 cm^3
• 极化性: 37.239082 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.7
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7