N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}acetamide

• ChemBase编号: 425116
• 分子式: C26H30FN3O2
• 平均质量: 435.5337032
• 单一同位素质量: 435.23220544
• SMILES: c1(c(CN(C(=O)C)CCc2ccc(F)cc2)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2c(C)cccc2cc1CN(C(=O)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C26H30FN3O2/c1-18-5-3-6-21-15-22(26(28-25(18)21)30-13-4-7-24(32)17-30)16-29(19(2)31)14-12-20-8-10-23(27)11-9-20/h3,5-6,8-11,15,24,32H,4,7,12-14,16-17H2,1-2H3
• InChIKey: SDXNMEULEBSHHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.15408
• LogD (pH = 7.4): 4.441122
• Log P: 4.446413
• 摩尔折射率: 125.664 cm^3
• 极化性: 48.59364 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -6.29
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6