(5-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}-2-(propan-2-yloxy)phenyl)methanol

• ChemBase编号: 631782
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(CC(N2CCOCC2)CCC1)Cc1cc(c(OC(C)C)cc1)CO
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C20H32N2O3/c1-16(2)25-20-6-5-17(12-18(20)15-23)13-21-7-3-4-19(14-21)22-8-10-24-11-9-22/h5-6,12,16,19,23H,3-4,7-11,13-15H2,1-2H3
• InChIKey: QIXXAABZPPDCGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}-2-(propan-2-yloxy)phenyl)methanol
• IUPAC传统名: (2-isopropoxy-5-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}phenyl)methanol
• 别名: (2-isopropoxy-5-{[3-(4-morpholinyl)-1-piperidinyl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.671674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9573662
• LogD (pH = 7.4): 0.8073025
• Log P: 2.0287132
• 摩尔折射率: 101.352 cm^3
• 极化性: 39.683598 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -1.6
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5