1-(2-{4-[(methylsulfanyl)methyl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one

• ChemBase编号: 484571
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1CCC(CC1)CSC
• Canonical SMILES: CSCC1CCN(CC1)C(=O)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C19H26N2O2S/c1-24-14-15-7-9-20(10-8-15)19(23)13-21-12-17(11-18(21)22)16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3
• InChIKey: HKKYESZUSSXIMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(methylsulfanyl)methyl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-(2-{4-[(methylsulfanyl)methyl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• 别名: 1-(2-{4-[(methylthio)methyl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.478188
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6782753
• LogD (pH = 7.4): 1.6782753
• Log P: 1.6782753
• 摩尔折射率: 98.6433 cm^3
• 极化性: 38.286102 Å^3
• 极化表面积: 40.62 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: 2.35
• LOG S: -3.73
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5