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

• ChemBase编号: 350765
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1(C(=O)CN(C(=O)CSCC2CC2)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)CSCC1CC1
• InChI: InChI=1S/C19H26N2O2S/c1-14-7-15(2)9-17(8-14)10-20-5-6-21(11-18(20)22)19(23)13-24-12-16-3-4-16/h7-9,16H,3-6,10-13H2,1-2H3
• InChIKey: AIVMLOQFXFQGEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.415842
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4056215
• LogD (pH = 7.4): 2.4056215
• Log P: 2.4056215
• 摩尔折射率: 99.1569 cm^3
• 极化性: 38.13432 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: 3.03
• LOG S: -4.31
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6