4-(4-{3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 494704
• 分子式: C22H26FNO3
• 平均质量: 371.4451432
• 单一同位素质量: 371.18967192
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(C1)OCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)COC1CN(C1)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H26FNO3/c1-22(2,26)12-11-16-3-7-18(8-4-16)21(25)24-13-20(14-24)27-15-17-5-9-19(23)10-6-17/h3-10,20,26H,11-15H2,1-2H3
• InChIKey: IKZRAKQHGZTEDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(4-{3-[(4-fluorophenyl)methoxy]azetidine-1-carbonyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-[4-({3-[(4-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)phenyl]-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6427116
• LogD (pH = 7.4): 3.6427116
• Log P: 3.6427116
• 摩尔折射率: 103.7324 cm^3
• 极化性: 39.48875 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.97
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7