4-[(4-chlorophenyl)methanesulfonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 532065
• 分子式: C16H23ClN2O3S
• 平均质量: 358.88342
• 单一同位素质量: 358.11179129
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC1)CC(C)C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)S(=O)(=O)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H23ClN2O3S/c1-12(2)10-18-8-9-19(13(3)16(18)20)23(21,22)11-14-4-6-15(17)7-5-14/h4-7,12-13H,8-11H2,1-3H3
• InChIKey: FCZOHPGUMAEVAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chlorophenyl)methanesulfonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[(4-chlorophenyl)methanesulfonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[(4-chlorobenzyl)sulfonyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.190685
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.152745
• LogD (pH = 7.4): 2.152745
• Log P: 2.152745
• 摩尔折射率: 91.3708 cm^3
• 极化性: 36.4407 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.46
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4