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

• ChemBase编号: 827014
• 分子式: C23H24ClFN2O
• 平均质量: 398.9008632
• 单一同位素质量: 398.1561193
• SMILES: c1(c(c(ccc1F)C)Cl)CN1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: Cc1ccc2c(n1)ccc(c2)C1(O)CCN(CC1)Cc1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C23H24ClFN2O/c1-15-3-7-20(25)19(22(15)24)14-27-11-9-23(28,10-12-27)18-6-8-21-17(13-18)5-4-16(2)26-21/h3-8,13,28H,9-12,14H2,1-2H3
• InChIKey: LRBDSWHACODMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-(2-chloro-6-fluoro-3-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): 2.5491784
• LogD (pH = 7.4): 4.1822424
• Log P: 4.4301367
• 摩尔折射率: 111.4024 cm^3
• 极化性: 44.03959 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: 3.23
• LOG S: -3.86
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3