N-(8-methylquinolin-5-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

• ChemBase编号: 778795
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C(=O)(N1CCC(Oc2ncccn2)CC1)Nc1c2c(nccc2)c(cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Nc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C20H21N5O2/c1-14-5-6-17(16-4-2-9-21-18(14)16)24-20(26)25-12-7-15(8-13-25)27-19-22-10-3-11-23-19/h2-6,9-11,15H,7-8,12-13H2,1H3,(H,24,26)
• InChIKey: LFPVLHGCLLGINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(8-methylquinolin-5-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• IUPAC传统名: N-(8-methylquinolin-5-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• 别名: N-(8-methylquinolin-5-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.855123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.381669
• LogD (pH = 7.4): 2.4030442
• Log P: 2.4033258
• 摩尔折射率: 102.9481 cm^3
• 极化性: 39.84827 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.12
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 3