ethyl 1-(oxane-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase编号: 541353
• 分子式: C23H33NO4
• 平均质量: 387.51242
• 单一同位素质量: 387.24095854
• SMILES: N1(C(=O)C2CCOCC2)CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)C1CCOCC1
• InChI: InChI=1S/C23H33NO4/c1-2-28-22(26)23(13-6-10-19-8-4-3-5-9-19)14-7-15-24(18-23)21(25)20-11-16-27-17-12-20/h3-5,8-9,20H,2,6-7,10-18H2,1H3
• InChIKey: DZUHJJJWVBQYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(oxane-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(oxane-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-phenylpropyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5933127
• LogD (pH = 7.4): 3.593314
• Log P: 3.593314
• 摩尔折射率: 109.1546 cm^3
• 极化性: 42.768085 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.8
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6