4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

• ChemBase编号: 522393
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: [nH]1c(NC(=O)N2CCC(CCn3c(ncc3)C)CC2)nnc1c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nnc([nH]1)NC(=O)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C21H27N7O/c1-15-4-3-5-18(14-15)19-23-20(26-25-19)24-21(29)28-11-7-17(8-12-28)6-10-27-13-9-22-16(27)2/h3-5,9,13-14,17H,6-8,10-12H2,1-2H3,(H2,23,24,25,26,29)
• InChIKey: BPXXEVAMPUVQFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• IUPAC传统名: 4-[2-(2-methylimidazol-1-yl)ethyl]-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• 别名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9290833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3187498
• LogD (pH = 7.4): 1.962468
• Log P: 1.915818
• 摩尔折射率: 125.4874 cm^3
• 极化性: 42.73267 Å^3
• 极化表面积: 91.73 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: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.46
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5