ethyl 1-(3,5-dimethylfuran-2-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 527352
• 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)(Cc3ccc(cc3)OC)CC2)c(cc(o1)C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1oc(cc1C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H29NO5/c1-5-28-22(26)23(15-18-6-8-19(27-4)9-7-18)10-12-24(13-11-23)21(25)20-16(2)14-17(3)29-20/h6-9,14H,5,10-13,15H2,1-4H3
• InChIKey: RPDGZUXEBVFOBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3,5-dimethylfuran-2-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3,5-dimethylfuran-2-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(3,5-dimethyl-2-furoyl)-4-(4-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5969958
• LogD (pH = 7.4): 3.5969958
• Log P: 3.5969958
• 摩尔折射率: 111.0714 cm^3
• 极化性: 42.301952 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: 3.37
• LOG S: -4.25
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 4