1-(5-{[4-(2-hydroxyethyl)piperidin-1-yl]methyl}-2-methoxyphenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 588987
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: N1(Cc2cc(OCC(CN3CCCC3)O)c(cc2)OC)CCC(CC1)CCO
• Canonical SMILES: OCCC1CCN(CC1)Cc1ccc(c(c1)OCC(CN1CCCC1)O)OC
• InChI: InChI=1S/C22H36N2O4/c1-27-21-5-4-19(15-24-11-6-18(7-12-24)8-13-25)14-22(21)28-17-20(26)16-23-9-2-3-10-23/h4-5,14,18,20,25-26H,2-3,6-13,15-17H2,1H3
• InChIKey: UPWSNHLQTVKAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[4-(2-hydroxyethyl)piperidin-1-yl]methyl}-2-methoxyphenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-{[4-(2-hydroxyethyl)piperidin-1-yl]methyl}-2-methoxyphenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-(5-{[4-(2-hydroxyethyl)piperidin-1-yl]methyl}-2-methoxyphenoxy)-3-pyrrolidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078949
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.3988986
• LogD (pH = 7.4): -0.9768633
• Log P: 1.5386823
• 摩尔折射率: 112.27 cm^3
• 极化性: 43.97722 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: 1.9
• LOG S: -2.68
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10