ethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 317085
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3cc(OC)ccc3)CCC2)c(oc(c1)C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(oc1C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H29NO5/c1-5-28-22(26)23(14-18-8-6-9-19(13-18)27-4)10-7-11-24(15-23)21(25)20-12-16(2)29-17(20)3/h6,8-9,12-13H,5,7,10-11,14-15H2,1-4H3
• InChIKey: DPNDAHYHAQRRPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(2,5-dimethyl-3-furoyl)-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.519042
• LogD (pH = 7.4): 3.5190423
• Log P: 3.5190423
• 摩尔折射率: 111.1484 cm^3
• 极化性: 42.300915 Å^3
• 极化表面积: 68.98 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: 5
• 质子供体: 0
• Log P: 4.35
• LOG S: -3.61
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 4