ethyl 1-(5-methoxyfuran-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 518814
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)oc(cc1)OC
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C23H29NO5/c1-3-28-22(26)23(13-7-10-18-8-5-4-6-9-18)14-16-24(17-15-23)21(25)19-11-12-20(27-2)29-19/h4-6,8-9,11-12H,3,7,10,13-17H2,1-2H3
• InChIKey: SCWPPCNFMMUFCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5-methoxyfuran-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5-methoxyfuran-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-(5-methoxy-2-furoyl)-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8624415
• LogD (pH = 7.4): 3.8624415
• Log P: 3.8624415
• 摩尔折射率: 109.3358 cm^3
• 极化性: 42.383488 Å^3
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -5.69
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 6