4-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 553032
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N1(C(=O)CN(C(=O)CSCC2CC2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)CSCC1CC1
• InChI: InChI=1S/C18H24N2O2S/c1-13-7-14(2)9-16(8-13)20-6-5-19(10-17(20)21)18(22)12-23-11-15-3-4-15/h7-9,15H,3-6,10-12H2,1-2H3
• InChIKey: BRVBRSTYURPBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-{[(cyclopropylmethyl)thio]acetyl}-1-(3,5-dimethylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.301373
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3391068
• LogD (pH = 7.4): 2.3391068
• Log P: 2.3391068
• 摩尔折射率: 94.3219 cm^3
• 极化性: 36.284153 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.24
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5