N-methyl-4-(4-methylpiperazin-1-yl)-N-(quinolin-5-ylmethyl)benzamide

• ChemBase编号: 551719
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(N(Cc1c2c(nccc2)ccc1)C)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C23H26N4O/c1-25-13-15-27(16-14-25)20-10-8-18(9-11-20)23(28)26(2)17-19-5-3-7-22-21(19)6-4-12-24-22/h3-12H,13-17H2,1-2H3
• InChIKey: IUHLUEULEKJIIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(4-methylpiperazin-1-yl)-N-(quinolin-5-ylmethyl)benzamide
• IUPAC传统名: N-methyl-4-(4-methylpiperazin-1-yl)-N-(quinolin-5-ylmethyl)benzamide
• 别名: N-methyl-4-(4-methyl-1-piperazinyl)-N-(5-quinolinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.84828925
• LogD (pH = 7.4): 2.5883367
• Log P: 3.1085296
• 摩尔折射率: 113.9424 cm^3
• 极化性: 44.238064 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.61
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4