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

• ChemBase编号: 485132
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: N1(CC(OCC1)(C)C)Cc1cc(OCC(CN2CCN(CC2)CC)O)ccc1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN1CCOC(C1)(C)C)O
• InChI: InChI=1S/C22H37N3O3/c1-4-23-8-10-24(11-9-23)16-20(26)17-27-21-7-5-6-19(14-21)15-25-12-13-28-22(2,3)18-25/h5-7,14,20,26H,4,8-13,15-18H2,1-3H3
• InChIKey: UAUBMMKDPBQZQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078924
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.658549
• LogD (pH = 7.4): 0.62305886
• Log P: 1.8278596
• 摩尔折射率: 113.9757 cm^3
• 极化性: 44.901905 Å^3
• 极化表面积: 48.41 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: 1.68
• LOG S: -2.48
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8