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

• ChemBase编号: 592037
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(C1)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C19H28N2O3/c1-19(2,23)8-7-15-3-5-16(6-4-15)18(22)21-13-17(14-21)20-9-11-24-12-10-20/h3-6,17,23H,7-14H2,1-2H3
• InChIKey: LJHSDCCRFDHUOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[3-(morpholin-4-yl)azetidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[3-(morpholin-4-yl)azetidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(4-{[3-(4-morpholinyl)-1-azetidinyl]carbonyl}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): 1.3608595
• LogD (pH = 7.4): 1.6181556
• Log P: 1.6226562
• 摩尔折射率: 94.9535 cm^3
• 极化性: 36.56245 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.92
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5