3-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 730671
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: C(=O)(N1CCCC1)CCN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C20H28N2O2S/c1-25-18-8-6-16(7-9-18)20(24)17-5-4-11-21(15-17)14-10-19(23)22-12-2-3-13-22/h6-9,17H,2-5,10-15H2,1H3
• InChIKey: JCCRDSQSTVCAIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: [4-(methylthio)phenyl][1-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.499949
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22881189
• LogD (pH = 7.4): 1.5361938
• Log P: 2.562847
• 摩尔折射率: 104.7326 cm^3
• 极化性: 40.482327 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.69
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6