1-({4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 658798
• 分子式: C21H35N3O4
• 平均质量: 393.5203
• 单一同位素质量: 393.26275662
• SMILES: N1(Cc2ccc(OCC(CN3CCN(CC3)C)O)cc2)CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1ccc(cc1)OCC(CN1CCN(CC1)C)O
• InChI: InChI=1S/C21H35N3O4/c1-22-10-12-24(13-11-22)15-19(26)16-28-20-4-2-18(3-5-20)14-23-8-6-21(27,17-25)7-9-23/h2-5,19,25-27H,6-17H2,1H3
• InChIKey: CFAKGZVVJGOMCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-({4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)-4-(hydroxymethyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-{4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.621441
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.572112
• LogD (pH = 7.4): -2.0289488
• Log P: -0.45587322
• 摩尔折射率: 111.0018 cm^3
• 极化性: 43.606785 Å^3
• 极化表面积: 79.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.76
• LOG S: -0.41
• 极化表面积: 79.64 Å^2
• 可自由旋转的化学键: 8