ethyl 3-benzyl-1-[(propan-2-yl)carbamoyl]piperidine-3-carboxylate

• ChemBase编号: 751677
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C1(CN(C(=O)NC(C)C)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)NC(C)C)Cc1ccccc1
• InChI: InChI=1S/C19H28N2O3/c1-4-24-17(22)19(13-16-9-6-5-7-10-16)11-8-12-21(14-19)18(23)20-15(2)3/h5-7,9-10,15H,4,8,11-14H2,1-3H3,(H,20,23)
• InChIKey: WUAPXMKBKQJNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-[(propan-2-yl)carbamoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-(isopropylcarbamoyl)piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-[(isopropylamino)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.400927
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9466841
• LogD (pH = 7.4): 2.9466844
• Log P: 2.9466844
• 摩尔折射率: 93.9427 cm^3
• 极化性: 36.64899 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.91
• LOG S: -4.75
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3