ethyl 1-(oxolane-3-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 413841
• 分子式: C21H29NO4
• 平均质量: 359.45926
• 单一同位素质量: 359.20965841
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCc1ccccc1)C1COCC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1COCC1)CCc1ccccc1
• InChI: InChI=1S/C21H29NO4/c1-2-26-20(24)21(10-8-17-6-4-3-5-7-17)11-13-22(14-12-21)19(23)18-9-15-25-16-18/h3-7,18H,2,8-16H2,1H3
• InChIKey: KQVSIPJAXSPACL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(oxolane-3-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(oxolane-3-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenylethyl)-1-(tetrahydro-3-furanylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7041764
• LogD (pH = 7.4): 2.7041767
• Log P: 2.7041767
• 摩尔折射率: 99.9526 cm^3
• 极化性: 39.163567 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.94
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5