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

• ChemBase编号: 575801
• 分子式: C22H26FNO2
• 平均质量: 355.4457432
• 单一同位素质量: 355.1947573
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H26FNO2/c1-22(2,26)13-12-16-5-3-6-18(15-16)21(25)24-14-4-7-20(24)17-8-10-19(23)11-9-17/h3,5-6,8-11,15,20,26H,4,7,12-14H2,1-2H3
• InChIKey: WLRGMYYFGCJZNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[2-(4-fluorophenyl)-1-pyrrolidinyl]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): 4.2670097
• LogD (pH = 7.4): 4.2670097
• Log P: 4.2670097
• 摩尔折射率: 102.1989 cm^3
• 极化性: 38.786285 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: 2.85
• LOG S: -4.23
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5