1-cyclohexanecarbonyl-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 686289
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)C2CCCCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C)C1CCCCC1
• InChI: InChI=1S/C20H30N6O/c1-15-21-10-12-25(15)14-18-22-23-19(24(18)2)17-9-6-11-26(13-17)20(27)16-7-4-3-5-8-16/h10,12,16-17H,3-9,11,13-14H2,1-2H3
• InChIKey: KSDAWORENZVBLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-cyclohexanecarbonyl-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(cyclohexylcarbonyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24481809
• LogD (pH = 7.4): 1.0276022
• Log P: 1.2499051
• 摩尔折射率: 105.8439 cm^3
• 极化性: 39.819508 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.22
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4