1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 651584
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C1(CCN(C(=O)CCn2c(ncc2)CC)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-3-19-22-12-16-23(19)13-9-20(26)24-14-10-21(11-15-24,17(2)25)18-7-5-4-6-8-18/h4-8,12,16H,3,9-11,13-15H2,1-2H3
• InChIKey: QIUZPSMHINYWNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-(4-acetyl-4-phenylpiperidin-1-yl)-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: 1-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-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): 1.3560574
• LogD (pH = 7.4): 2.1530724
• Log P: 2.3500125
• 摩尔折射率: 101.9057 cm^3
• 极化性: 39.305927 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.6
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6