3-[4-(5-cyanopyridin-2-yl)piperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 792859
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C17H22N6O2/c18-10-13-3-4-15(20-11-13)21-6-8-22(9-7-21)16(24)14-2-1-5-23(12-14)17(19)25/h3-4,11,14H,1-2,5-9,12H2,(H2,19,25)
• InChIKey: CDXABMFOWAEKJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(5-cyanopyridin-2-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(5-cyanopyridin-2-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[4-(5-cyano-2-pyridinyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.7298155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07637302
• LogD (pH = 7.4): -0.07593857
• Log P: -0.07593303
• 摩尔折射率: 93.2063 cm^3
• 极化性: 34.806934 Å^3
• 极化表面积: 106.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.44
• 极化表面积: 106.56 Å^2
• 可自由旋转的化学键: 2