1-[2-(1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 550185
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C20H28N2O3S/c23-14-15-26-18-8-6-16(7-9-18)20(25)22-12-2-1-4-17(22)10-13-21-11-3-5-19(21)24/h6-9,17,23H,1-5,10-15H2
• InChIKey: ACZCKBMUGZTIII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{4-[(2-hydroxyethyl)thio]benzoyl}-2-piperidinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.482785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3923024
• LogD (pH = 7.4): 1.3923028
• Log P: 1.3923028
• 摩尔折射率: 106.0474 cm^3
• 极化性: 40.522438 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.12
• LOG S: -2.9
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7