3-[1-(2-methoxy-4-methylbenzenesulfonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 521862
• 分子式: C20H30N2O4S
• 平均质量: 394.5282
• 单一同位素质量: 394.19262845
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)OC)N1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C20H30N2O4S/c1-16-7-9-19(18(14-16)26-2)27(24,25)22-13-5-6-17(15-22)8-10-20(23)21-11-3-4-12-21/h7,9,14,17H,3-6,8,10-13,15H2,1-2H3
• InChIKey: OBBOQIASIQGENN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxy-4-methylbenzenesulfonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(2-methoxy-4-methylbenzenesulfonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[(2-methoxy-4-methylphenyl)sulfonyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.21282
• LogD (pH = 7.4): 2.2128203
• Log P: 2.2128203
• 摩尔折射率: 106.1513 cm^3
• 极化性: 41.756943 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.51
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5