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

• ChemBase编号: 585811
• 分子式: C23H28FNO2
• 平均质量: 369.4723232
• 单一同位素质量: 369.21040736
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C23H28FNO2/c1-23(2,27)13-12-17-7-5-9-19(15-17)22(26)25-14-4-3-11-21(25)18-8-6-10-20(24)16-18/h5-10,15-16,21,27H,3-4,11-14H2,1-2H3
• InChIKey: NCMJPCRDSQWLDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(3-fluorophenyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[2-(3-fluorophenyl)piperidine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[2-(3-fluorophenyl)-1-piperidinyl]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): 4.7115784
• LogD (pH = 7.4): 4.7115784
• Log P: 4.7115784
• 摩尔折射率: 106.7999 cm^3
• 极化性: 40.626995 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: 3.42
• LOG S: -4.82
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5