5-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-5-(4-methylpent-3-en-1-yl)piperidin-2-one

• ChemBase编号: 346312
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)Cc1nc[nH]c1C
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1nc[nH]c1C)C
• InChI: InChI=1S/C17H27N3O/c1-13(2)6-5-8-17(4)9-7-16(21)20(11-17)10-15-14(3)18-12-19-15/h6,12H,5,7-11H2,1-4H3,(H,18,19)
• InChIKey: HRJYQTSPKDDCQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• IUPAC传统名: 5-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• 别名: 5-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-5-(4-methylpent-3-en-1-yl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 13.315979
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4939529
• LogD (pH = 7.4): 2.2887652
• Log P: 2.3783598
• 摩尔折射率: 86.6228 cm^3
• 极化性: 33.082077 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.62
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5