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

• ChemBase编号: 647522
• 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)CCn1cncc1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCn1cncc1)C
• InChI: InChI=1S/C17H27N3O/c1-15(2)5-4-7-17(3)8-6-16(21)20(13-17)12-11-19-10-9-18-14-19/h5,9-10,14H,4,6-8,11-13H2,1-3H3
• InChIKey: OILAHSKTALMBPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8665354
• LogD (pH = 7.4): 2.330873
• Log P: 2.3982503
• 摩尔折射率: 86.3684 cm^3
• 极化性: 33.16227 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.57
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6