2-[4-(methylsulfanyl)phenyl]-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 434523
• 分子式: C24H31N3OS
• 平均质量: 409.58744
• 单一同位素质量: 409.21878363
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H31N3OS/c1-29-23-11-9-20(10-12-23)18-24(28)27-13-5-8-22(19-27)26-16-14-25(15-17-26)21-6-3-2-4-7-21/h2-4,6-7,9-12,22H,5,8,13-19H2,1H3
• InChIKey: PCDBQGLUVKCZRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylsulfanyl)phenyl]-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(methylsulfanyl)phenyl]-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone
• 别名: 1-(1-{[4-(methylthio)phenyl]acetyl}-3-piperidinyl)-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8454375
• LogD (pH = 7.4): 3.5712996
• Log P: 4.1020694
• 摩尔折射率: 123.519 cm^3
• 极化性: 47.501244 Å^3
• 极化表面积: 26.79 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: 4.94
• LOG S: -4.43
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4