1-{2-hydroxy-3-[4-methoxy-2-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]propyl}piperidin-4-ol

• ChemBase编号: 645086
• 分子式: C20H34N2O4S
• 平均质量: 398.55996
• 单一同位素质量: 398.22392858
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CNCCCSC
• Canonical SMILES: CSCCCNCc1cc(OC)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C20H34N2O4S/c1-25-19-4-5-20(16(12-19)13-21-8-3-11-27-2)26-15-18(24)14-22-9-6-17(23)7-10-22/h4-5,12,17-18,21,23-24H,3,6-11,13-15H2,1-2H3
• InChIKey: HTBLJDXBRCIMOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-3-[4-methoxy-2-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• IUPAC传统名: 1-{2-hydroxy-3-[4-methoxy-2-({[3-(methylsulfanyl)propyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• 别名: 1-{2-hydroxy-3-[4-methoxy-2-({[3-(methylthio)propyl]amino}methyl)phenoxy]propyl}-4-piperidinol

理论计算性质

JChem

• 极化性: 44.082287 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true
• Acid pKa: 14.045884
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.811872
• LogD (pH = 7.4): -1.5961007
• Log P: 0.9308576
• 摩尔折射率: 111.7756 cm^3

Provided by Chembridge

• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 6
• 质子供体: 3
• Log P: 1.08
• LOG S: -2.12