4-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 534480
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: C1(=O)N(CCN(C1C)Cc1n(cnc1)C1CCCCC1)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1cncn1C1CCCCC1)C
• InChI: InChI=1S/C19H32N4O/c1-15(2)12-22-10-9-21(16(3)19(22)24)13-18-11-20-14-23(18)17-7-5-4-6-8-17/h11,14-17H,4-10,12-13H2,1-3H3
• InChIKey: FSVWSAIIPNYJLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[(3-cyclohexylimidazol-4-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8528035
• LogD (pH = 7.4): 2.4621248
• Log P: 2.4990556
• 摩尔折射率: 97.3132 cm^3
• 极化性: 37.80004 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.37
• LOG S: -3.65
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5