4-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}piperazine-1-carboxamide

• ChemBase编号: 784195
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CCN(C(=O)N)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN1CCN(CC1)C(=O)N)c1cccc(c1)C
• InChI: InChI=1S/C23H26N4O/c1-16-4-3-5-19(12-16)22-20(14-18-7-6-17(2)13-21(18)25-22)15-26-8-10-27(11-9-26)23(24)28/h3-7,12-14H,8-11,15H2,1-2H3,(H2,24,28)
• InChIKey: ZMWHTACOERHSCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}piperazine-1-carboxamide
• IUPAC传统名: 4-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}piperazine-1-carboxamide
• 别名: 4-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.951838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.903291
• LogD (pH = 7.4): 3.5314417
• Log P: 3.872684
• 摩尔折射率: 112.3666 cm^3
• 极化性: 45.709324 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.07
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3