2-(benzyloxy)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 521564
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(N1CCN(C(=O)COCc2ccccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C21H24N2O4/c1-26-19-9-5-8-18(14-19)21(25)23-12-10-22(11-13-23)20(24)16-27-15-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3
• InChIKey: UQUQGRGNMVRVQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
• 别名: 1-[(benzyloxy)acetyl]-4-(3-methoxybenzoyl)piperazine

理论计算性质

JChem

• Acid pKa: 19.78393
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7379324
• LogD (pH = 7.4): 1.7379324
• Log P: 1.7379324
• 摩尔折射率: 102.7803 cm^3
• 极化性: 39.33761 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.89
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6