N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-2-(trifluoromethyl)benzamide

• ChemBase编号: 568177
• 分子式: C28H29F3N4O2
• 平均质量: 510.5506696
• 单一同位素质量: 510.22426085
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N1CCN(C(=O)C)CC1)CN(C(=O)c1c(C(F)(F)F)cccc1)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccccc1C(F)(F)F)C1CC1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C28H29F3N4O2/c1-18-7-8-20-16-21(26(32-25(20)15-18)34-13-11-33(12-14-34)19(2)36)17-35(22-9-10-22)27(37)23-5-3-4-6-24(23)28(29,30)31/h3-8,15-16,22H,9-14,17H2,1-2H3
• InChIKey: LEKVLOKGJQJZLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-2-(trifluoromethyl)benzamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methyl-3-quinolinyl]methyl}-N-cyclopropyl-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2821164
• LogD (pH = 7.4): 4.774495
• Log P: 4.7867155
• 摩尔折射率: 136.7532 cm^3
• 极化性: 51.383152 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.88
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5