{3-[(4-fluorophenyl)methyl]-1-(quinoline-6-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 416428
• 分子式: C23H23FN2O2
• 平均质量: 378.4393232
• 单一同位素质量: 378.17435621
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc2c(c1)cccn2)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H23FN2O2/c24-20-7-4-17(5-8-20)14-23(16-27)10-2-12-26(15-23)22(28)19-6-9-21-18(13-19)3-1-11-25-21/h1,3-9,11,13,27H,2,10,12,14-16H2
• InChIKey: DFGKLLWHNKMFOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-(quinoline-6-carbonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-(quinoline-6-carbonyl)piperidin-3-yl}methanol
• 别名: [3-(4-fluorobenzyl)-1-(6-quinolinylcarbonyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4492657
• LogD (pH = 7.4): 3.4623663
• Log P: 3.462536
• 摩尔折射率: 106.5499 cm^3
• 极化性: 41.797474 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.98
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4