N-(4-butylphenyl)-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 327861
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C(=O)(N1CCC(n2cnnc2)CC1)Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C18H25N5O/c1-2-3-4-15-5-7-16(8-6-15)21-18(24)22-11-9-17(10-12-22)23-13-19-20-14-23/h5-8,13-14,17H,2-4,9-12H2,1H3,(H,21,24)
• InChIKey: MJSHELDVXRNHJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.752571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1262653
• LogD (pH = 7.4): 2.1265235
• Log P: 2.126527
• 摩尔折射率: 97.824 cm^3
• 极化性: 35.798065 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: 2.37
• LOG S: -3.61
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5