N-[2-(1-{[(5-methylpyridin-2-yl)carbamoyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)ethyl]acetamide

• ChemBase编号: 431855
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(CC(=O)Nc2ncc(cc2)C)CC(=CCC1)CCNC(=O)C
• Canonical SMILES: O=C(Nc1ccc(cn1)C)CN1CCC=C(C1)CCNC(=O)C
• InChI: InChI=1S/C17H24N4O2/c1-13-5-6-16(19-10-13)20-17(23)12-21-9-3-4-15(11-21)7-8-18-14(2)22/h4-6,10H,3,7-9,11-12H2,1-2H3,(H,18,22)(H,19,20,23)
• InChIKey: CIRQJABBAKTSJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[(5-methylpyridin-2-yl)carbamoyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[(5-methylpyridin-2-yl)carbamoyl]methyl}-5,6-dihydro-2H-pyridin-3-yl)ethyl]acetamide
• 别名: 2-[5-[2-(acetylamino)ethyl]-3,6-dihydropyridin-1(2H)-yl]-N-(5-methylpyridin-2-yl)acetamide

理论计算性质

JChem

• 极化性: 34.418922 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.94794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5584919
• LogD (pH = 7.4): 0.5325083
• Log P: 0.6002292
• 摩尔折射率: 92.5654 cm^3

Provided by Chembridge

• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.09