1-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 783341
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C(=O)CSC)CC1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)Oc1cc(OC)ccc1C(=O)N1CCCC1
• InChI: InChI=1S/C20H28N2O4S/c1-25-16-5-6-17(20(24)22-9-3-4-10-22)18(13-16)26-15-7-11-21(12-8-15)19(23)14-27-2/h5-6,13,15H,3-4,7-12,14H2,1-2H3
• InChIKey: NXRNBFCKVSYYLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-[(methylthio)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2289681
• LogD (pH = 7.4): 1.2289683
• Log P: 1.2289683
• 摩尔折射率: 107.5997 cm^3
• 极化性: 41.292774 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -3.27
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4