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

• ChemBase编号: 858230
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(CC(OCC1)(C)C)Cc1ccc(OCC(CN2CCN(CC2)C)O)cc1
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CN1CCOC(C1)(C)C
• InChI: InChI=1S/C21H35N3O3/c1-21(2)17-24(12-13-27-21)14-18-4-6-20(7-5-18)26-16-19(25)15-23-10-8-22(3)9-11-23/h4-7,19,25H,8-17H2,1-3H3
• InChIKey: ODLGVNPNSNTLHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-{4-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-{4-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy}-3-(4-methylpiperazin-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): -2.9356556
• LogD (pH = 7.4): 0.38785937
• Log P: 1.4710517
• 摩尔折射率: 109.2271 cm^3
• 极化性: 43.059013 Å^3
• 极化表面积: 48.41 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: 1.15
• LOG S: -1.93
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7