1-[2-methoxy-5-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 402652
• 分子式: C20H34N2O3S
• 平均质量: 382.56056
• 单一同位素质量: 382.22901396
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCCCSC)OC
• Canonical SMILES: CSCCCNCc1ccc(c(c1)OCC(CN1CCCCC1)O)OC
• InChI: InChI=1S/C20H34N2O3S/c1-24-19-8-7-17(14-21-9-6-12-26-2)13-20(19)25-16-18(23)15-22-10-4-3-5-11-22/h7-8,13,18,21,23H,3-6,9-12,14-16H2,1-2H3
• InChIKey: FSHBQUZVZFBDIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({[3-(methylthio)propyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078944
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7371845
• LogD (pH = 7.4): -0.92672515
• Log P: 2.463164
• 摩尔折射率: 110.1933 cm^3
• 极化性: 43.46438 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.82
• LOG S: -2.87
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10