ethyl 4-[4-(piperidin-3-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 708685
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C19H27N3O3/c1-2-25-19(24)22-12-10-21(11-13-22)18(23)16-7-5-15(6-8-16)17-4-3-9-20-14-17/h5-8,17,20H,2-4,9-14H2,1H3
• InChIKey: GMIPEZNGONFNHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(piperidin-3-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(piperidin-3-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-(4-piperidin-3-ylbenzoyl)piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7139488
• LogD (pH = 7.4): -1.0016896
• Log P: 1.5043699
• 摩尔折射率: 96.9673 cm^3
• 极化性: 37.158264 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4