N-butyl-4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 313363
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1n(cc(n1)C1CCCCC1)C1CCN(C(=O)NCCCC)CC1
• Canonical SMILES: CCCCNC(=O)N1CCC(CC1)n1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C18H31N5O/c1-2-3-11-19-18(24)22-12-9-16(10-13-22)23-14-17(20-21-23)15-7-5-4-6-8-15/h14-16H,2-13H2,1H3,(H,19,24)
• InChIKey: QOFCHJHNTSBCCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.02356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7328284
• LogD (pH = 7.4): 2.7328324
• Log P: 2.7328324
• 摩尔折射率: 106.2814 cm^3
• 极化性: 36.53974 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.67
• LOG S: -3.91
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5