4-[(3-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-4-methoxyphenyl)methyl]piperazine-1-carboxamide

• ChemBase编号: 374203
• 分子式: C20H34N4O4
• 平均质量: 394.50836
• 单一同位素质量: 394.25800559
• SMILES: C(=O)(N1CCN(Cc2cc(OCC(CN(C(C)C)C)O)c(cc2)OC)CC1)N
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN1CCN(CC1)C(=O)N
• InChI: InChI=1S/C20H34N4O4/c1-15(2)22(3)13-17(25)14-28-19-11-16(5-6-18(19)27-4)12-23-7-9-24(10-8-23)20(21)26/h5-6,11,15,17,25H,7-10,12-14H2,1-4H3,(H2,21,26)
• InChIKey: RTXMDOQFUKHETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-4-methoxyphenyl)methyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[(3-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-4-methoxyphenyl)methyl]piperazine-1-carboxamide
• 别名: 4-(3-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-4-methoxybenzyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.060562
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.711067
• LogD (pH = 7.4): -1.3952986
• Log P: 0.50146097
• 摩尔折射率: 109.6741 cm^3
• 极化性: 42.759975 Å^3
• 极化表面积: 91.5 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: -0.15
• LOG S: -3.26
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 9