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

• ChemBase编号: 330361
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(CC(OCC1)(C)C)Cc1ccc(OCC(CN2CCCCC2)O)cc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CN1CCOC(C1)(C)C
• InChI: InChI=1S/C21H34N2O3/c1-21(2)17-23(12-13-26-21)14-18-6-8-20(9-7-18)25-16-19(24)15-22-10-4-3-5-11-22/h6-9,19,24H,3-5,10-17H2,1-2H3
• InChIKey: QIJUPZOZJJFOSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4286397
• LogD (pH = 7.4): 0.7859231
• Log P: 2.4742982
• 摩尔折射率: 105.319 cm^3
• 极化性: 41.53282 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: 3.08
• LOG S: -3.46
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7