1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 435556
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: C(=O)(N1CCCCC1)CN1CCN(C(=O)CSc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CC(=O)N1CCCCC1)CSc1ccccc1
• InChI: InChI=1S/C19H27N3O2S/c23-18(21-9-5-2-6-10-21)15-20-11-13-22(14-12-20)19(24)16-25-17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2
• InChIKey: AFGZJUUVWRTLAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}-2-(phenylsulfanyl)ethanone
• 别名: 1-[2-oxo-2-(1-piperidinyl)ethyl]-4-[(phenylthio)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 18.82246
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9269283
• LogD (pH = 7.4): 1.2190536
• Log P: 1.2244004
• 摩尔折射率: 102.557 cm^3
• 极化性: 39.79975 Å^3
• 极化表面积: 43.86 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: 2.8
• LOG S: -4.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5