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

• ChemBase编号: 820635
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: N1(Cc2cc(OCC(CN3CCCCC3)O)c(cc2)OC)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)Cc1ccc(c(c1)OCC(CN1CCCCC1)O)OC
• InChI: InChI=1S/C22H36N2O4/c1-27-21-6-5-19(14-24-11-7-18(16-25)8-12-24)13-22(21)28-17-20(26)15-23-9-3-2-4-10-23/h5-6,13,18,20,25-26H,2-4,7-12,14-17H2,1H3
• InChIKey: HXNCJKCDAXCRTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.061523
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.0141907
• LogD (pH = 7.4): -0.53706765
• Log P: 1.6166362
• 摩尔折射率: 112.193 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.27
• LOG S: -2.99
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 9