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

• ChemBase编号: 399628
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: n1n(cc(n1)C1CCCCC1)C1CCN(C(=O)C2CCCCCC2)CC1
• Canonical SMILES: O=C(C1CCCCCC1)N1CCC(CC1)n1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C21H34N4O/c26-21(18-10-4-1-2-5-11-18)24-14-12-19(13-15-24)25-16-20(22-23-25)17-8-6-3-7-9-17/h16-19H,1-15H2
• InChIKey: UFCBACQCDGNUFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptanecarbonyl-4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC传统名: 1-cycloheptanecarbonyl-4-(4-cyclohexyl-1,2,3-triazol-1-yl)piperidine
• 别名: 1-(cycloheptylcarbonyl)-4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0768676
• LogD (pH = 7.4): 4.076874
• Log P: 4.076874
• 摩尔折射率: 114.6376 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.47
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3