1-(3,3-diphenylpiperidin-1-yl)-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 847293
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: N1(C(=O)Cn2cncc2)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C22H23N3O/c26-21(16-24-15-13-23-18-24)25-14-7-12-22(17-25,19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13,15,18H,7,12,14,16-17H2
• InChIKey: GYLFJZFBULPYNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3-diphenylpiperidin-1-yl)-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(3,3-diphenylpiperidin-1-yl)-2-(imidazol-1-yl)ethanone
• 别名: 1-(1H-imidazol-1-ylacetyl)-3,3-diphenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.533982
• LogD (pH = 7.4): 2.9984157
• Log P: 3.0577924
• 摩尔折射率: 113.3058 cm^3
• 极化性: 39.71357 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.48
• LOG S: -5.18
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4