1-(1-{2-[(2-methylphenyl)sulfanyl]acetyl}piperidin-4-yl)pyrrolidin-2-one

• ChemBase编号: 509724
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N1(C(=O)CCC1)C1CCN(C(=O)CSc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC1=O)CSc1ccccc1C
• InChI: InChI=1S/C18H24N2O2S/c1-14-5-2-3-6-16(14)23-13-18(22)19-11-8-15(9-12-19)20-10-4-7-17(20)21/h2-3,5-6,15H,4,7-13H2,1H3
• InChIKey: HCYNWYBIWIUSQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-[(2-methylphenyl)sulfanyl]acetyl}piperidin-4-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{2-[(2-methylphenyl)sulfanyl]acetyl}piperidin-4-yl)pyrrolidin-2-one
• 别名: 1-(1-{[(2-methylphenyl)thio]acetyl}piperidin-4-yl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.846972
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4026465
• LogD (pH = 7.4): 1.4026467
• Log P: 1.4026467
• 摩尔折射率: 94.3235 cm^3
• 极化性: 36.35466 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.55
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4