N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 610275
• 分子式: C33H32FN5O3
• 平均质量: 565.6372832
• 单一同位素质量: 565.24891813
• SMILES: c1(c(CN(C(=O)c2ccc(n3nccc3)cc2)Cc2ccc(cc2)OC)cc2c(n1)cc(cc2)F)N1CCC(CC1)O
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccc(cc1)n1cccn1)Cc1cc2ccc(cc2nc1N1CCC(CC1)O)F
• InChI: InChI=1S/C33H32FN5O3/c1-42-30-11-3-23(4-12-30)21-38(33(41)24-6-9-28(10-7-24)39-16-2-15-35-39)22-26-19-25-5-8-27(34)20-31(25)36-32(26)37-17-13-29(40)14-18-37/h2-12,15-16,19-20,29,40H,13-14,17-18,21-22H2,1H3
• InChIKey: MJOKSHPRMGZLHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-4-(pyrazol-1-yl)benzamide
• 别名: N-{[7-fluoro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.8644443
• LogD (pH = 7.4): 4.967754
• Log P: 4.9692492
• 摩尔折射率: 161.584 cm^3
• 极化性: 62.114487 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.69
• LOG S: -7.47
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7