4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[3-(methylsulfanyl)propyl]piperidine

• ChemBase编号: 525151
• 分子式: C21H32N2O3S
• 平均质量: 392.55538
• 单一同位素质量: 392.21336389
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC1)CCCSC
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CCCSC)C(=O)N1CCCC1
• InChI: InChI=1S/C21H32N2O3S/c1-25-18-6-7-19(21(24)23-11-3-4-12-23)20(16-18)26-17-8-13-22(14-9-17)10-5-15-27-2/h6-7,16-17H,3-5,8-15H2,1-2H3
• InChIKey: WBAJYIABTXPREE-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)propyl]piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-[3-(methylsulfanyl)propyl]piperidine
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-[3-(methylthio)propyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.75412935
• LogD (pH = 7.4): 0.8806529
• Log P: 2.3967357
• 摩尔折射率: 112.6856 cm^3
• 极化性: 43.42419 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.75
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6