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

• ChemBase编号: 846581
• 分子式: C21H36N2O4
• 平均质量: 380.52154
• 单一同位素质量: 380.26750764
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CN(CC(C)C)C
• Canonical SMILES: COc1ccc(c(c1)CN(CC(C)C)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C21H36N2O4/c1-16(2)12-22(3)13-17-11-20(26-4)5-6-21(17)27-15-19(25)14-23-9-7-18(24)8-10-23/h5-6,11,16,18-19,24-25H,7-10,12-15H2,1-4H3
• InChIKey: UVQIUFMTSKWVDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045882
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.175212
• LogD (pH = 7.4): -0.7023188
• Log P: 1.5499724
• 摩尔折射率: 108.9772 cm^3
• 极化性: 42.8617 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.0
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10