1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-methylpentan-1-one

• ChemBase编号: 637145
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)C(CCC)C)CC1
• Canonical SMILES: CCCC(C(=O)N1CCC(CC1)c1nccn1CC)C
• InChI: InChI=1S/C16H27N3O/c1-4-6-13(3)16(20)19-10-7-14(8-11-19)15-17-9-12-18(15)5-2/h9,12-14H,4-8,10-11H2,1-3H3
• InChIKey: YTCNKJSRASCBRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-methylpentan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-methylpentan-1-one
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-(2-methylpentanoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.721997
• LogD (pH = 7.4): 2.3737032
• Log P: 2.404504
• 摩尔折射率: 81.4997 cm^3
• 极化性: 31.478374 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.34
• LOG S: -3.22
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5