3-[4-(5-cyanopyridin-2-yl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 401209
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C(=O)(N1CC(C(=O)N2CCN(c3ncc(C#N)cc3)CC2)CCC1)N(C)C
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C19H26N6O2/c1-22(2)19(27)25-7-3-4-16(14-25)18(26)24-10-8-23(9-11-24)17-6-5-15(12-20)13-21-17/h5-6,13,16H,3-4,7-11,14H2,1-2H3
• InChIKey: MAJGPQXXYGMMHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37097904
• LogD (pH = 7.4): 0.37141356
• Log P: 0.3714191
• 摩尔折射率: 102.9997 cm^3
• 极化性: 38.473595 Å^3
• 极化表面积: 83.78 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: 0
• Log P: 0.74
• LOG S: -2.8
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 2