1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 543049
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)Cc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1C)Cc1ccccn1
• InChI: InChI=1S/C16H21N5O/c1-20-12-18-19-15(20)10-13-5-8-21(9-6-13)16(22)11-14-4-2-3-7-17-14/h2-4,7,12-13H,5-6,8-11H2,1H3
• InChIKey: IBZCLNWSIBJBEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-(pyridin-2-yl)ethanone
• 别名: 2-(2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11752721
• LogD (pH = 7.4): 0.14533788
• Log P: 0.1457043
• 摩尔折射率: 85.332 cm^3
• 极化性: 31.861748 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -0.56
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4