N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide

• ChemBase编号: 441830
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CC1)Nc1c2NC(=O)CCc2cc(c1)F
• Canonical SMILES: O=C1CCc2c(N1)c(cc(c2)F)NC(=O)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H22FN5O2/c21-15-11-14-4-5-18(27)24-19(14)17(12-15)23-20(28)26-9-7-25(8-10-26)13-16-3-1-2-6-22-16/h1-3,6,11-12H,4-5,7-10,13H2,(H,23,28)(H,24,27)
• InChIKey: YMKYYQTVHRIEET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
• 别名: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.860215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0917689
• LogD (pH = 7.4): 1.4393593
• Log P: 1.4462299
• 摩尔折射率: 105.719 cm^3
• 极化性: 38.889565 Å^3
• 极化表面积: 77.57 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: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -1.58
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 3