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

• ChemBase编号: 462758
• 分子式: C22H31NO4
• 平均质量: 373.48584
• 单一同位素质量: 373.22530848
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)C1COCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)C1COCC1
• InChI: InChI=1S/C22H31NO4/c1-2-27-21(25)22(11-6-9-18-7-4-3-5-8-18)12-14-23(15-13-22)20(24)19-10-16-26-17-19/h3-5,7-8,19H,2,6,9-17H2,1H3
• InChIKey: AASRCCRLFXFYPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(oxolane-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(oxolane-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-phenylpropyl)-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): 3.148745
• LogD (pH = 7.4): 3.1487453
• Log P: 3.1487453
• 摩尔折射率: 104.5536 cm^3
• 极化性: 40.928143 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: 2.8
• LOG S: -3.17
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6