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

• ChemBase编号: 775620
• 分子式: C21H36N2O5
• 平均质量: 396.52094
• 单一同位素质量: 396.26242226
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CNCCOC(C)C
• Canonical SMILES: COc1ccc(c(c1)CNCCOC(C)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C21H36N2O5/c1-16(2)27-11-8-22-13-17-12-20(26-3)4-5-21(17)28-15-19(25)14-23-9-6-18(24)7-10-23/h4-5,12,16,18-19,22,24-25H,6-11,13-15H2,1-3H3
• InChIKey: MMHZRTHNSRJSQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045881
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.7109203
• LogD (pH = 7.4): -1.2363535
• Log P: 0.6490288
• 摩尔折射率: 110.1492 cm^3
• 极化性: 43.560673 Å^3
• 极化表面积: 83.42 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: 7
• 质子供体: 3
• Log P: 0.78
• LOG S: -1.72
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 10