4-[4-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 693302
• 分子式: C23H27FN2O
• 平均质量: 366.4716832
• 单一同位素质量: 366.21074171
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: Fc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H27FN2O/c1-23(2,27)11-9-16-3-5-17(6-4-16)14-26-12-10-22-20(15-26)19-13-18(24)7-8-21(19)25-22/h3-8,13,25,27H,9-12,14-15H2,1-2H3
• InChIKey: UVYLJQNDOIDPRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[4-({8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-{4-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.28791
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.81781
• LogD (pH = 7.4): 4.1441436
• Log P: 4.2748
• 摩尔折射率: 109.0426 cm^3
• 极化性: 42.625713 Å^3
• 极化表面积: 39.26 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: 2
• Log P: 3.92
• LOG S: -4.21
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5