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

• ChemBase编号: 531492
• 分子式: C26H30FN3O3
• 平均质量: 451.5331032
• 单一同位素质量: 451.22712006
• SMILES: c1(c(CN(C(=O)CC)Cc2ccc(cc2)OC)cc2c(n1)cc(cc2)F)N1CCC(CC1)O
• Canonical SMILES: CCC(=O)N(Cc1cc2ccc(cc2nc1N1CCC(CC1)O)F)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H30FN3O3/c1-3-25(32)30(16-18-4-8-23(33-2)9-5-18)17-20-14-19-6-7-21(27)15-24(19)28-26(20)29-12-10-22(31)11-13-29/h4-9,14-15,22,31H,3,10-13,16-17H2,1-2H3
• InChIKey: JCFMAPSSSZBGMR-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]propanamide
• IUPAC传统名: N-{[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]propanamide
• 别名: N-{[7-fluoro-2-(4-hydroxy-1-piperidinyl)-3-quinolinyl]methyl}-N-(4-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.625028
• LogD (pH = 7.4): 3.7282975
• Log P: 3.729792
• 摩尔折射率: 127.1787 cm^3
• 极化性: 49.342808 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.81
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5