1-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 454642
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c([nH]nc1C)C1CN(C(=O)CCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]nc(n1)C)CCc1cccnc1
• InChI: InChI=1S/C16H21N5O/c1-12-18-16(20-19-12)14-5-3-9-21(11-14)15(22)7-6-13-4-2-8-17-10-13/h2,4,8,10,14H,3,5-7,9,11H2,1H3,(H,18,19,20)
• InChIKey: XVYSXZNMGFAIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 3-{3-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-oxopropyl}pyridine

理论计算性质

JChem

• Acid pKa: 9.075936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1405019
• LogD (pH = 7.4): 1.2232239
• Log P: 1.2333637
• 摩尔折射率: 84.9941 cm^3
• 极化性: 31.929928 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 0.3
• LOG S: -1.65
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4