[1-(6-ethyl-2-methylquinoline-4-carbonyl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 332657
• 分子式: C26H29FN2O2
• 平均质量: 420.5190632
• 单一同位素质量: 420.2213064
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc(C)nc2c1cc(CC)cc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H29FN2O2/c1-3-19-7-10-24-22(14-19)23(13-18(2)28-24)25(31)29-12-4-11-26(16-29,17-30)15-20-5-8-21(27)9-6-20/h5-10,13-14,30H,3-4,11-12,15-17H2,1-2H3
• InChIKey: OZHDOJJICUZQRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(6-ethyl-2-methylquinoline-4-carbonyl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(6-ethyl-2-methylquinoline-4-carbonyl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-3-(4-fluorobenzyl)-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): 4.546912
• LogD (pH = 7.4): 4.551833
• Log P: 4.5518966
• 摩尔折射率: 120.7836 cm^3
• 极化性: 47.172615 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.14
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4