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

• ChemBase编号: 731824
• 分子式: C21H36N2O5
• 平均质量: 396.52094
• 单一同位素质量: 396.26242226
• SMILES: N1(CC(COc2c(cc(cc2)CNCCOC(C)C)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(CNCCOC(C)C)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C21H36N2O5/c1-16(2)27-11-8-22-13-17-4-5-20(21(12-17)26-3)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: UQKSLEWYZMAEAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045732
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.97173
• LogD (pH = 7.4): -1.6702104
• Log P: 0.6490288
• 摩尔折射率: 110.1492 cm^3
• 极化性: 43.56287 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: 0.43
• LOG S: -1.83
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 10