5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 610101
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: N1(C(=O)c2cnc(C#N)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C16H22N4O/c1-4-15-11-19(7-8-20(15)12(2)3)16(21)13-5-6-14(9-17)18-10-13/h5-6,10,12,15H,4,7-8,11H2,1-3H3
• InChIKey: PJPXNDAAURZQMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)pyridine-2-carbonitrile
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45097968
• LogD (pH = 7.4): 1.2864056
• Log P: 1.8551123
• 摩尔折射率: 82.2828 cm^3
• 极化性: 31.472006 Å^3
• 极化表面积: 60.23 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: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.48
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3