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

• ChemBase编号: 764240
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: N1(CC(OCC1)(C)C)Cc1cc(OCC(CN2CCC(CC2)O)O)ccc1
• Canonical SMILES: OC(CN1CCC(CC1)O)COc1cccc(c1)CN1CCOC(C1)(C)C
• InChI: InChI=1S/C21H34N2O4/c1-21(2)16-23(10-11-27-21)13-17-4-3-5-20(12-17)26-15-19(25)14-22-8-6-18(24)7-9-22/h3-5,12,18-19,24-25H,6-11,13-16H2,1-2H3
• InChIKey: FXKDIDJIJPAFFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045899
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4886525
• LogD (pH = 7.4): -0.21291502
• Log P: 0.94199175
• 摩尔折射率: 106.9013 cm^3
• 极化性: 42.151325 Å^3
• 极化表面积: 65.4 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: 2
• Log P: 1.24
• LOG S: -2.01
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 7