1-[2-(pyridin-2-yl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 793817
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: N1(C(=O)CCCn2ncnc2)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CCCn1cncn1
• InChI: InChI=1S/C16H21N5O/c22-16(8-5-10-20-13-17-12-19-20)21-11-4-2-7-15(21)14-6-1-3-9-18-14/h1,3,6,9,12-13,15H,2,4-5,7-8,10-11H2
• InChIKey: IMMKITCXEJVHMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-2-yl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2-(pyridin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 2-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-2-yl}pyridine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9947291
• LogD (pH = 7.4): 1.009062
• Log P: 1.009248
• 摩尔折射率: 95.1109 cm^3
• 极化性: 32.007324 Å^3
• 极化表面积: 63.91 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -1.61
• 极化表面积: 63.91 Å^2