1-(4-methylpiperazin-1-yl)-3-{4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol

• ChemBase编号: 322666
• 分子式: C22H38N4O2
• 平均质量: 390.56272
• 单一同位素质量: 390.29947648
• SMILES: N1(C(CN(Cc2ccc(OCC(CN3CCN(CC3)C)O)cc2)CC1)(C)C)C
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CN1CCN(C(C1)(C)C)C
• InChI: InChI=1S/C22H38N4O2/c1-22(2)18-26(14-11-24(22)4)15-19-5-7-21(8-6-19)28-17-20(27)16-25-12-9-23(3)10-13-25/h5-8,20,27H,9-18H2,1-4H3
• InChIKey: DGUFSLOMAOCRJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperazin-1-yl)-3-{4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol
• IUPAC传统名: 1-(4-methylpiperazin-1-yl)-3-{4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol
• 别名: 1-(4-methylpiperazin-1-yl)-3-{4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078927
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.2189493
• LogD (pH = 7.4): -0.8109044
• Log P: 1.5366718
• 摩尔折射率: 116.2027 cm^3
• 极化性: 45.746815 Å^3
• 极化表面积: 42.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.8
• 极化表面积: 42.42 Å^2
• 可自由旋转的化学键: 7