2-(4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-1-yl)-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 827606
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: C(=O)(N1CCCCC1)CN1CCN(Cc2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C19H29N3OS/c1-24-18-7-5-17(6-8-18)15-20-11-13-21(14-12-20)16-19(23)22-9-3-2-4-10-22/h5-8H,2-4,9-16H2,1H3
• InChIKey: BSWNWZNZUYMAMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-1-yl)-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-1-yl)-1-(piperidin-1-yl)ethanone
• 别名: 1-[4-(methylthio)benzyl]-4-[2-oxo-2-(1-piperidinyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.59995246
• LogD (pH = 7.4): 2.1226084
• Log P: 2.3587382
• 摩尔折射率: 103.2519 cm^3
• 极化性: 40.120857 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: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.78
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5