2-cyclohexyl-1-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 758951
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)CC2CCCCC2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C)CC1CCCCC1
• InChI: InChI=1S/C21H32N6O/c1-16-22-10-13-27(16)15-19-23-24-21(25(19)2)18-8-11-26(12-9-18)20(28)14-17-6-4-3-5-7-17/h10,13,17-18H,3-9,11-12,14-15H2,1-2H3
• InChIKey: MWTOGEIJWMOBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-1-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-cyclohexyl-1-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: 1-(cyclohexylacetyl)-4-{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): 0.27750477
• LogD (pH = 7.4): 1.060296
• Log P: 1.2825991
• 摩尔折射率: 110.573 cm^3
• 极化性: 41.657578 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 2.03
• LOG S: -3.74
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5