1-(2-methoxy-5-{[4-(propan-2-yl)piperazin-1-yl]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 654840
• 分子式: C22H39N3O3
• 平均质量: 393.56336
• 单一同位素质量: 393.29914212
• SMILES: N1(CCN(Cc2cc(OCC(CN(C(C)C)C)O)c(cc2)OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H39N3O3/c1-17(2)23(5)15-20(26)16-28-22-13-19(7-8-21(22)27-6)14-24-9-11-25(12-10-24)18(3)4/h7-8,13,17-18,20,26H,9-12,14-16H2,1-6H3
• InChIKey: GVLJLHYJOJDSMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[4-(propan-2-yl)piperazin-1-yl]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-{5-[(4-isopropylpiperazin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-{5-[(4-isopropylpiperazin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.946781
• LogD (pH = 7.4): -0.78512126
• Log P: 2.3814952
• 摩尔折射率: 115.8936 cm^3
• 极化性: 45.6182 Å^3
• 极化表面积: 48.41 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: 1
• Log P: 1.73
• LOG S: -2.54
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 10