{3-[(2-fluorophenyl)methyl]-1-(4-methylquinolin-2-yl)piperidin-3-yl}methanol

• ChemBase编号: 706617
• 分子式: C23H25FN2O
• 平均质量: 364.4558032
• 单一同位素质量: 364.19509165
• SMILES: c1(nc2c(c(c1)C)cccc2)N1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1cc(C)c2c(n1)cccc2)Cc1ccccc1F
• InChI: InChI=1S/C23H25FN2O/c1-17-13-22(25-21-10-5-3-8-19(17)21)26-12-6-11-23(15-26,16-27)14-18-7-2-4-9-20(18)24/h2-5,7-10,13,27H,6,11-12,14-16H2,1H3
• InChIKey: KWLWKVBSABJJQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-fluorophenyl)methyl]-1-(4-methylquinolin-2-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-fluorophenyl)methyl]-1-(4-methylquinolin-2-yl)piperidin-3-yl}methanol
• 别名: [3-(2-fluorobenzyl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3134356
• LogD (pH = 7.4): 5.3166103
• Log P: 5.3804665
• 摩尔折射率: 107.4614 cm^3
• 极化性: 41.80279 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.89
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4