1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-4-(piperidine-1-carbonyl)piperidine

• ChemBase编号: 338170
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)C(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C20H31N5O2/c26-19(23-11-5-2-6-12-23)16-9-13-24(14-10-16)20(27)18-15-25(22-21-18)17-7-3-1-4-8-17/h15-17H,1-14H2
• InChIKey: GHMABFOURUTOEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-4-(piperidine-1-carbonyl)piperidine
• IUPAC传统名: 1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-4-(piperidine-1-carbonyl)piperidine
• 别名: 1-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-(1-piperidinylcarbonyl)piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -4.71

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0672288
• LogD (pH = 7.4): 2.0672295
• Log P: 2.0672295
• 摩尔折射率: 114.9719 cm^3
• 极化性: 39.38439 Å^3
• 极化表面积: 71.33 Å^2