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

• ChemBase编号: 753937
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: N1(C(=O)CN(C(=O)CSCC2CC2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)CSCC1CC1
• InChI: InChI=1S/C18H24N2O3S/c1-23-16-6-4-14(5-7-16)10-19-8-9-20(11-17(19)21)18(22)13-24-12-15-2-3-15/h4-7,15H,2-3,8-13H2,1H3
• InChIKey: SDFVWYXIBJZSPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.415844
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2211075
• LogD (pH = 7.4): 1.2211075
• Log P: 1.2211075
• 摩尔折射率: 95.5377 cm^3
• 极化性: 37.13351 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.47
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7