5-methyl-1-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-5-phenylpiperidin-2-one

• ChemBase编号: 780912
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCc1nc(c[nH]1)C
• Canonical SMILES: O=C1CCC(CN1CCc1[nH]cc(n1)C)(C)c1ccccc1
• InChI: InChI=1S/C18H23N3O/c1-14-12-19-16(20-14)9-11-21-13-18(2,10-8-17(21)22)15-6-4-3-5-7-15/h3-7,12H,8-11,13H2,1-2H3,(H,19,20)
• InChIKey: ASTMTHADIXLSAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.335591
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1567558
• LogD (pH = 7.4): 1.9735329
• Log P: 2.0129654
• 摩尔折射率: 86.9056 cm^3
• 极化性: 33.713737 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.17
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4