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

• ChemBase编号: 853264
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: C1(C(C1)(CC)CC)C(=O)N1CCC(n2nnc(c2)C2CCCCC2)CC1
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCC(CC1)n1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C21H34N4O/c1-3-21(4-2)14-18(21)20(26)24-12-10-17(11-13-24)25-15-19(22-23-25)16-8-6-5-7-9-16/h15-18H,3-14H2,1-2H3
• InChIKey: WMXHUICMKRVWBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-1-(2,2-diethylcyclopropanecarbonyl)piperidine
• IUPAC传统名: 4-(4-cyclohexyl-1,2,3-triazol-1-yl)-1-(2,2-diethylcyclopropanecarbonyl)piperidine
• 别名: 4-(4-cyclohexyl-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): 3.7747965
• LogD (pH = 7.4): 3.7748027
• Log P: 3.7748027
• 摩尔折射率: 114.4593 cm^3
• 极化性: 40.19285 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.35
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5