{3-[(2-fluorophenyl)methyl]-1-(2,7,8-trimethylquinoline-4-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 709249
• 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)c(c(cc2)C)C)N1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc(C)nc2c1ccc(c2C)C)Cc1ccccc1F
• InChI: InChI=1S/C26H29FN2O2/c1-17-9-10-21-22(13-18(2)28-24(21)19(17)3)25(31)29-12-6-11-26(15-29,16-30)14-20-7-4-5-8-23(20)27/h4-5,7-10,13,30H,6,11-12,14-16H2,1-3H3
• InChIKey: OVEHSTKIIXSMKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-fluorophenyl)methyl]-1-(2,7,8-trimethylquinoline-4-carbonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-fluorophenyl)methyl]-1-(2,7,8-trimethylquinoline-4-carbonyl)piperidin-3-yl}methanol
• 别名: {3-(2-fluorobenzyl)-1-[(2,7,8-trimethyl-4-quinolinyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.611506
• LogD (pH = 7.4): 4.620631
• Log P: 4.620749
• 摩尔折射率: 121.2238 cm^3
• 极化性: 47.09516 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: 4.14
• LOG S: -6.07
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4