3-{1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 816663
• 分子式: C15H26N2O2S
• 平均质量: 298.44414
• 单一同位素质量: 298.17149908
• SMILES: N1(C(=O)CSC)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C15H26N2O2S/c1-20-12-15(19)17-10-4-5-13(11-17)6-7-14(18)16-8-2-3-9-16/h13H,2-12H2,1H3
• InChIKey: KHYSYMITGWSNAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(methylthio)acetyl]-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.86107963
• LogD (pH = 7.4): 0.86107993
• Log P: 0.86107993
• 摩尔折射率: 83.3771 cm^3
• 极化性: 32.387207 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: 0.25
• LOG S: -2.03
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4