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

• ChemBase编号: 559976
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N1CCN(C(=O)C)CC1)CN(C(=O)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N(C1CC1)Cc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C28H32N4O3/c1-19-4-5-22-17-23(27(29-26(22)16-19)31-14-12-30(13-15-31)20(2)33)18-32(24-8-9-24)28(34)21-6-10-25(35-3)11-7-21/h4-7,10-11,16-17,24H,8-9,12-15,18H2,1-3H3
• InChIKey: CLLQPFILMCYRGM-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-4-methoxybenzamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-4-methoxybenzamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methyl-3-quinolinyl]methyl}-N-cyclopropyl-4-methoxybenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2465966
• LogD (pH = 7.4): 3.7389755
• Log P: 3.751196
• 摩尔折射率: 137.2427 cm^3
• 极化性: 52.94563 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.32
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5