2-(methylsulfanyl)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 751235
• 分子式: C18H31N3O2S
• 平均质量: 353.52264
• 单一同位素质量: 353.21369825
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CSC)CC2)CCC1)N1CCCC1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H31N3O2S/c1-24-14-17(22)19-11-6-16(7-12-19)21-10-4-5-15(13-21)18(23)20-8-2-3-9-20/h15-16H,2-14H2,1H3
• InChIKey: PPMGULYJUNPXOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(methylsulfanyl)-1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1'-[(methylthio)acetyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0494192
• LogD (pH = 7.4): -1.7551268
• Log P: 0.33266965
• 摩尔折射率: 99.5751 cm^3
• 极化性: 38.70766 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.02
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4