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

• ChemBase编号: 692163
• 分子式: C19H32N2O4S
• 平均质量: 384.53338
• 单一同位素质量: 384.20827851
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CNCCSC
• Canonical SMILES: CSCCNCc1cc(OC)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C19H32N2O4S/c1-24-18-3-4-19(15(11-18)12-20-7-10-26-2)25-14-17(23)13-21-8-5-16(22)6-9-21/h3-4,11,16-17,20,22-23H,5-10,12-14H2,1-2H3
• InChIKey: DIBJGOMUOUAEHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045882
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.8720613
• LogD (pH = 7.4): -1.4804621
• Log P: 0.71499044
• 摩尔折射率: 107.0642 cm^3
• 极化性: 42.242508 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.7
• LOG S: -1.76
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9