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

• ChemBase编号: 627148
• 分子式: C21H36N4O3
• 平均质量: 392.53554
• 单一同位素质量: 392.27874103
• SMILES: N1(Cc2cc(OCC(CN3CCN(CC3)C)O)c(cc2)OC)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN1CCN(CC1)C
• InChI: InChI=1S/C21H36N4O3/c1-22-6-10-24(11-7-22)15-18-4-5-20(27-3)21(14-18)28-17-19(26)16-25-12-8-23(2)9-13-25/h4-5,14,19,26H,6-13,15-17H2,1-3H3
• InChIKey: LPNZZJQOGSGNQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078742
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.4978404
• LogD (pH = 7.4): -0.95117897
• Log P: 0.68184876
• 摩尔折射率: 113.6089 cm^3
• 极化性: 44.57034 Å^3
• 极化表面积: 51.65 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: 1
• Log P: -0.32
• LOG S: -0.78
• 极化表面积: 51.65 Å^2
• 可自由旋转的化学键: 8