N-[(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide

• ChemBase编号: 674796
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(n(ccn1)C(C)C)CN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)Cc1nccn1C(C)C
• InChI: InChI=1S/C15H24N4O/c1-12(2)19-8-6-16-15(19)11-18-7-4-5-14(10-18)9-17-13(3)20/h5-6,8,12H,4,7,9-11H2,1-3H3,(H,17,20)
• InChIKey: UWLHYFPPFXKSRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide
• IUPAC传统名: N-({1-[(1-isopropylimidazol-2-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-({1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.814542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0120838
• LogD (pH = 7.4): 0.09423918
• Log P: 0.18530491
• 摩尔折射率: 81.2092 cm^3
• 极化性: 30.921371 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.34
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5