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

• ChemBase编号: 431247
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: C(=O)(N1CCN(C(=O)COCC2OCCC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)COCC1CCCO1
• InChI: InChI=1S/C19H26N2O5/c1-24-16-5-2-4-15(12-16)19(23)21-9-7-20(8-10-21)18(22)14-25-13-17-6-3-11-26-17/h2,4-5,12,17H,3,6-11,13-14H2,1H3
• InChIKey: JMZIJMKAIHZIBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.795332
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4320483
• LogD (pH = 7.4): 0.43204838
• Log P: 0.43204838
• 摩尔折射率: 96.4224 cm^3
• 极化性: 37.12577 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.42
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6