2-[5-(1-acetylpiperidin-2-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 514561
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C(C2=CCCN(C2)CC(=O)Nc2cn(nc2)C)CCCC1)C(=O)C
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCC=C(C1)C1CCCCN1C(=O)C
• InChI: InChI=1S/C18H27N5O2/c1-14(24)23-9-4-3-7-17(23)15-6-5-8-22(11-15)13-18(25)20-16-10-19-21(2)12-16/h6,10,12,17H,3-5,7-9,11,13H2,1-2H3,(H,20,25)
• InChIKey: UXWODYKDONWHGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-acetylpiperidin-2-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[3-(1-acetylpiperidin-2-yl)-5,6-dihydro-2H-pyridin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-[5-(1-acetylpiperidin-2-yl)-3,6-dihydropyridin-1(2H)-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.434619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0577592
• LogD (pH = 7.4): -0.068619266
• Log P: -0.016969146
• 摩尔折射率: 110.2249 cm^3
• 极化性: 36.9281 Å^3
• 极化表面积: 70.47 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: -0.2
• LOG S: -2.86
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4