4-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 597513
• 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)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)CSCC1CC1
• InChI: InChI=1S/C18H24N2O2S/c1-14-2-4-15(5-3-14)10-19-8-9-20(11-17(19)21)18(22)13-23-12-16-6-7-16/h2-5,16H,6-13H2,1H3
• InChIKey: MEFHWGAIWDMJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-{[(cyclopropylmethyl)thio]acetyl}-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.415844
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8922001
• LogD (pH = 7.4): 1.8922001
• Log P: 1.8922001
• 摩尔折射率: 94.1157 cm^3
• 极化性: 36.370575 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.82
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6