2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 529757
• 分子式: C23H23FN2O3
• 平均质量: 394.4387232
• 单一同位素质量: 394.16927083
• SMILES: n1c(cc(c2c1cccc2)O)CN1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C23H23FN2O3/c1-29-22-9-8-15(11-19(22)24)23(28)16-5-4-10-26(13-16)14-17-12-21(27)18-6-2-3-7-20(18)25-17/h2-3,6-9,11-12,16H,4-5,10,13-14H2,1H3,(H,25,27)
• InChIKey: OULGPJZFIXJIOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: (3-fluoro-4-methoxyphenyl){1-[(4-hydroxy-2-quinolinyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 10.025623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6643105
• LogD (pH = 7.4): 3.747036
• Log P: 3.8184917
• 摩尔折射率: 108.7053 cm^3
• 极化性: 43.041782 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 4.51
• LOG S: -3.87
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4