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

• ChemBase编号: 445379
• 分子式: C21H24FNO2
• 平均质量: 341.4191632
• 单一同位素质量: 341.17910723
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H24FNO2/c1-21(2,25)12-10-15-4-3-5-17(14-15)20(24)23-13-11-19(23)16-6-8-18(22)9-7-16/h3-9,14,19,25H,10-13H2,1-2H3
• InChIKey: DOGWBIWZBRGSLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.749647
• LogD (pH = 7.4): 3.749647
• Log P: 3.749647
• 摩尔折射率: 97.5543 cm^3
• 极化性: 36.946106 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.72
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5