2-(4-{[(3-propyl-1,2-oxazol-5-yl)methyl]amino}piperidin-1-yl)pyridine-4-carbonitrile

• ChemBase编号: 536902
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(c2nccc(C#N)c2)CCC(NCc2onc(c2)CCC)CC1
• Canonical SMILES: CCCc1noc(c1)CNC1CCN(CC1)c1nccc(c1)C#N
• InChI: InChI=1S/C18H23N5O/c1-2-3-16-11-17(24-22-16)13-21-15-5-8-23(9-6-15)18-10-14(12-19)4-7-20-18/h4,7,10-11,15,21H,2-3,5-6,8-9,13H2,1H3
• InChIKey: OCYUKBLRJWLRNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3-propyl-1,2-oxazol-5-yl)methyl]amino}piperidin-1-yl)pyridine-4-carbonitrile
• IUPAC传统名: 2-(4-{[(3-propyl-1,2-oxazol-5-yl)methyl]amino}piperidin-1-yl)pyridine-4-carbonitrile
• 别名: 2-(4-{[(3-propylisoxazol-5-yl)methyl]amino}piperidin-1-yl)isonicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30102235
• LogD (pH = 7.4): 1.4319934
• Log P: 2.2434235
• 摩尔折射率: 94.2727 cm^3
• 极化性: 35.268085 Å^3
• 极化表面积: 77.98 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.3
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 6