1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 637905
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C1(CCN(C(=O)Cn2cncc2)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C18H21N3O2/c1-15(22)18(16-5-3-2-4-6-16)7-10-21(11-8-18)17(23)13-20-12-9-19-14-20/h2-6,9,12,14H,7-8,10-11,13H2,1H3
• InChIKey: WVOKMHVRTZOFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-(imidazol-1-yl)ethanone
• 别名: 1-[1-(1H-imidazol-1-ylacetyl)-4-phenyl-4-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 18.935667
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7655888
• LogD (pH = 7.4): 1.2300223
• Log P: 1.2893991
• 摩尔折射率: 88.1387 cm^3
• 极化性: 33.859764 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.63
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4