6-(4-{[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 696600
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: n1(ncc(c1)CCNC1CCN(c2ncc(C#N)cc2)CC1)c1ccccc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H24N6/c23-14-18-6-7-22(25-15-18)27-12-9-20(10-13-27)24-11-8-19-16-26-28(17-19)21-4-2-1-3-5-21/h1-7,15-17,20,24H,8-13H2
• InChIKey: QIMROEKEHVNRCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 6-(4-{[2-(1-phenylpyrazol-4-yl)ethyl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 6-(4-{[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1600229
• LogD (pH = 7.4): 0.57904255
• Log P: 3.056882
• 摩尔折射率: 112.2505 cm^3
• 极化性: 42.70074 Å^3
• 极化表面积: 69.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.59
• 极化表面积: 69.77 Å^2
• 可自由旋转的化学键: 6