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

• ChemBase编号: 661139
• 分子式: C24H34N2O4S
• 平均质量: 446.60276
• 单一同位素质量: 446.22392858
• SMILES: N1(CC(COc2c(cc(cc2)CNCc2cc(SC)ccc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(CNCc2cccc(c2)SC)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H34N2O4S/c1-29-24-13-19(15-25-14-18-4-3-5-22(12-18)31-2)6-7-23(24)30-17-21(28)16-26-10-8-20(27)9-11-26/h3-7,12-13,20-21,25,27-28H,8-11,14-17H2,1-2H3
• InChIKey: FDCCCVIBTBVNNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045731
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3055363
• LogD (pH = 7.4): 0.039108045
• Log P: 2.2753115
• 摩尔折射率: 127.3098 cm^3
• 极化性: 49.97401 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: 1.27
• LOG S: -3.19
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9