1-[(2,3-difluoro-4-methylphenyl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 561408
• 分子式: C23H24F2N2O
• 平均质量: 382.4462664
• 单一同位素质量: 382.18566984
• SMILES: c1(c(c(c(cc1)C)F)F)CN1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: Cc1ccc2c(n1)ccc(c2)C1(O)CCN(CC1)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C23H24F2N2O/c1-15-3-5-18(22(25)21(15)24)14-27-11-9-23(28,10-12-27)19-7-8-20-17(13-19)6-4-16(2)26-20/h3-8,13,28H,9-12,14H2,1-2H3
• InChIKey: FQHJTQSICATOSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-4-methylphenyl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-[(2,3-difluoro-4-methylphenyl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-(2,3-difluoro-4-methylbenzyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.961763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0439153
• LogD (pH = 7.4): 3.7000246
• Log P: 3.968794
• 摩尔折射率: 106.814 cm^3
• 极化性: 41.81535 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.57
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3