N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 362309
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCC1(CC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)c2cc(=O)[nH]c3c2cccc3)CC1
• InChI: InChI=1S/C20H26N4O2/c1-23-8-10-24(11-9-23)14-20(6-7-20)13-21-19(26)16-12-18(25)22-17-5-3-2-4-15(16)17/h2-5,12H,6-11,13-14H2,1H3,(H,21,26)(H,22,25)
• InChIKey: GWJDGHQQPMSDIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-({1-[(4-methyl-1-piperazinyl)methyl]cyclopropyl}methyl)-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.374763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.858954
• LogD (pH = 7.4): -0.09378725
• Log P: 0.93863606
• 摩尔折射率: 103.889 cm^3
• 极化性: 39.205036 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.03
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5