N-(6-cyanopyridin-3-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

• ChemBase编号: 457728
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: C(=O)(N1CCC(Oc2ncccn2)CC1)Nc1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C16H16N6O2/c17-10-12-2-3-13(11-20-12)21-16(23)22-8-4-14(5-9-22)24-15-18-6-1-7-19-15/h1-3,6-7,11,14H,4-5,8-9H2,(H,21,23)
• InChIKey: NDYYHGUDKMKGBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-cyanopyridin-3-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• IUPAC传统名: N-(6-cyanopyridin-3-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• 别名: N-(6-cyanopyridin-3-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.019094
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7565117
• LogD (pH = 7.4): 0.75651366
• Log P: 0.7565237
• 摩尔折射率: 87.1783 cm^3
• 极化性: 32.462074 Å^3
• 极化表面积: 104.03 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: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.44
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 3