4-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 684025
• 分子式: C23H26FNO2
• 平均质量: 367.4564432
• 单一同位素质量: 367.1947573
• SMILES: C(=O)(N1CC=C(c2ccc(cc2)F)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C23H26FNO2/c1-23(2,27)13-10-17-4-3-5-20(16-17)22(26)25-14-11-19(12-15-25)18-6-8-21(24)9-7-18/h3-9,11,16,27H,10,12-15H2,1-2H3
• InChIKey: WOKDAIJGBHEZJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]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): 4.237222
• LogD (pH = 7.4): 4.2372227
• Log P: 4.2372227
• 摩尔折射率: 107.8567 cm^3
• 极化性: 40.460407 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: 3.22
• LOG S: -4.63
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5