4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-{[3-(methylsulfanyl)phenyl]methyl}piperidine

• ChemBase编号: 658190
• 分子式: C25H32N2O3S
• 平均质量: 440.59818
• 单一同位素质量: 440.21336389
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2cc(SC)ccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cccc(c1)SC)C(=O)N1CCCC1
• InChI: InChI=1S/C25H32N2O3S/c1-29-21-8-9-23(25(28)27-12-3-4-13-27)24(17-21)30-20-10-14-26(15-11-20)18-19-6-5-7-22(16-19)31-2/h5-9,16-17,20H,3-4,10-15,18H2,1-2H3
• InChIKey: DDQQUBQKQZJALH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-{[3-(methylsulfanyl)phenyl]methyl}piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-{[3-(methylsulfanyl)phenyl]methyl}piperidine
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-[3-(methylthio)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2867768
• LogD (pH = 7.4): 3.0494134
• Log P: 3.7411895
• 摩尔折射率: 128.2198 cm^3
• 极化性: 49.31535 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.54
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5