methyl 4-{4-[3-(thiophen-3-yl)propanoyl]piperazin-1-yl}benzoate

• ChemBase编号: 688316
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)CCc2cscc2)CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CCc1cscc1
• InChI: InChI=1S/C19H22N2O3S/c1-24-19(23)16-3-5-17(6-4-16)20-9-11-21(12-10-20)18(22)7-2-15-8-13-25-14-15/h3-6,8,13-14H,2,7,9-12H2,1H3
• InChIKey: UAQAYVUWHXNOEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[3-(thiophen-3-yl)propanoyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[3-(thiophen-3-yl)propanoyl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[3-(3-thienyl)propanoyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2180984
• LogD (pH = 7.4): 3.2181306
• Log P: 3.218131
• 摩尔折射率: 99.2619 cm^3
• 极化性: 37.517155 Å^3
• 极化表面积: 49.85 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: 3.12
• LOG S: -4.48
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6