2-(4-acetylphenoxy)-1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 404840
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)C(CCn2cncc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H25N3O3/c1-16(24)17-5-7-19(8-6-17)26-14-20(25)23-11-3-2-4-18(23)9-12-22-13-10-21-15-22/h5-8,10,13,15,18H,2-4,9,11-12,14H2,1H3
• InChIKey: VOCLOZZQFQZFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-acetylphenoxy)-1-{2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[4-(2-{2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}-2-oxoethoxy)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.08585
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83580756
• LogD (pH = 7.4): 1.2999798
• Log P: 1.3686347
• 摩尔折射率: 99.2423 cm^3
• 极化性: 38.20641 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.08
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7