5-ethyl-2-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 327628
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C1(C(=O)c2ncccc2)CN(Cc2ncc(cc2)CC)CCC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C19H23N3O/c1-2-15-8-9-17(21-12-15)14-22-11-5-6-16(13-22)19(23)18-7-3-4-10-20-18/h3-4,7-10,12,16H,2,5-6,11,13-14H2,1H3
• InChIKey: JIMYACOFFBLEEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.382673
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5816102
• LogD (pH = 7.4): 2.7928524
• Log P: 2.8878672
• 摩尔折射率: 91.0799 cm^3
• 极化性: 35.483997 Å^3
• 极化表面积: 46.09 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -1.22
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5