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

• ChemBase编号: 603203
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)Cc1ncc[nH]1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1ncc[nH]1)C
• InChI: InChI=1S/C16H25N3O/c1-13(2)5-4-7-16(3)8-6-15(20)19(12-16)11-14-17-9-10-18-14/h5,9-10H,4,6-8,11-12H2,1-3H3,(H,17,18)
• InChIKey: BSAPEALJAGHWHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607089
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5402484
• LogD (pH = 7.4): 2.1457856
• Log P: 2.170493
• 摩尔折射率: 81.3223 cm^3
• 极化性: 31.318272 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: 2.95
• LOG S: -4.05
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5