2-methyl-4-(4-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 667761
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(CC(N2CCOCC2)C1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CC(C1)N1CCOCC1)(O)C
• InChI: InChI=1S/C19H30N2O2/c1-19(2,22)8-7-16-3-5-17(6-4-16)13-20-14-18(15-20)21-9-11-23-12-10-21/h3-6,18,22H,7-15H2,1-2H3
• InChIKey: QUGQWOJTEBFEEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[3-(4-morpholinyl)-1-azetidinyl]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13554624
• LogD (pH = 7.4): 1.8249972
• Log P: 2.2660606
• 摩尔折射率: 94.6244 cm^3
• 极化性: 37.102413 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -0.99
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6