N-(6-methoxyquinolin-8-yl)-4-(pyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 417569
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(N1CCC(c2ncncc2)CC1)Nc1c2c(cc(c1)OC)cccn2
• Canonical SMILES: COc1cc(NC(=O)N2CCC(CC2)c2ccncn2)c2c(c1)cccn2
• InChI: InChI=1S/C20H21N5O2/c1-27-16-11-15-3-2-7-22-19(15)18(12-16)24-20(26)25-9-5-14(6-10-25)17-4-8-21-13-23-17/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,24,26)
• InChIKey: UPFCPHBJKBVQOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxyquinolin-8-yl)-4-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(6-methoxyquinolin-8-yl)-4-(pyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-(6-methoxyquinolin-8-yl)-4-pyrimidin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.7978612
• LogD (pH = 7.4): 1.8022234
• Log P: 1.8023082
• 摩尔折射率: 102.8276 cm^3
• 极化性: 39.915268 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.562831
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 2.49
• LOG S: -3.98
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5