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

• ChemBase编号: 647410
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: N1(CC(N2CCCCC2)C1)Cc1ccc(OCC(CN2CCN(CC2)C)O)cc1
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C23H38N4O2/c1-24-11-13-25(14-12-24)18-22(28)19-29-23-7-5-20(6-8-23)15-26-16-21(17-26)27-9-3-2-4-10-27/h5-8,21-22,28H,2-4,9-19H2,1H3
• InChIKey: VPEQCTFMMPIUPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078926
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8675766
• LogD (pH = 7.4): -0.3850833
• Log P: 1.7496532
• 摩尔折射率: 118.9579 cm^3
• 极化性: 46.85749 Å^3
• 极化表面积: 42.42 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: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.8
• 极化表面积: 42.42 Å^2
• 可自由旋转的化学键: 8