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

• ChemBase编号: 404982
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)CCCc1ncc[nH]1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCCc1ncc[nH]1)C
• InChI: InChI=1S/C18H29N3O/c1-15(2)6-4-9-18(3)10-8-17(22)21(14-18)13-5-7-16-19-11-12-20-16/h6,11-12H,4-5,7-10,13-14H2,1-3H3,(H,19,20)
• InChIKey: OQEKVNLYEJYLSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.975959
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8942472
• LogD (pH = 7.4): 2.6428852
• Log P: 2.6961668
• 摩尔折射率: 90.7767 cm^3
• 极化性: 35.005543 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.34
• LOG S: -5.09
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7