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

• ChemBase编号: 471705
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(C1)N1CCOCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C19H28N2O3/c1-19(2,23)7-6-15-4-3-5-16(12-15)18(22)21-13-17(14-21)20-8-10-24-11-9-20/h3-5,12,17,23H,6-11,13-14H2,1-2H3
• InChIKey: LBMYPZDZVDJUFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3610251
• LogD (pH = 7.4): 1.6181593
• Log P: 1.6226562
• 摩尔折射率: 94.9535 cm^3
• 极化性: 36.562485 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