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

• ChemBase编号: 440741
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(CCC1)(C)C)Cc1cc(OCC(CN2CCOCC2)O)ccc1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN1CCCC1(C)C
• InChI: InChI=1S/C20H32N2O3/c1-20(2)7-4-8-22(20)14-17-5-3-6-19(13-17)25-16-18(23)15-21-9-11-24-12-10-21/h3,5-6,13,18,23H,4,7-12,14-16H2,1-2H3
• InChIKey: AVNCPPXDWHWBNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5053039
• LogD (pH = 7.4): -0.1440595
• Log P: 2.0297296
• 摩尔折射率: 100.718 cm^3
• 极化性: 39.690033 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.82
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7