2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-3-carbonyl}pyridine

• ChemBase编号: 697998
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(ncnn1CC)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C16H21N5O/c1-2-21-15(18-12-19-21)11-20-9-5-6-13(10-20)16(22)14-7-3-4-8-17-14/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3
• InChIKey: MSAXAPADLXYFPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.381959
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.59253603
• LogD (pH = 7.4): 1.2190977
• Log P: 1.2373924
• 摩尔折射率: 96.2699 cm^3
• 极化性: 32.30097 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.61
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5