ethyl 1-(2-methylfuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase编号: 664186
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(CCCc3ccccc3)CCC2)c(occ1)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)c1ccoc1C
• InChI: InChI=1S/C23H29NO4/c1-3-27-22(26)23(13-7-11-19-9-5-4-6-10-19)14-8-15-24(17-23)21(25)20-12-16-28-18(20)2/h4-6,9-10,12,16H,3,7-8,11,13-15,17H2,1-2H3
• InChIKey: BNCRKTRAIFALFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methylfuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methylfuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 1-(2-methyl-3-furoyl)-3-(3-phenylpropyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3662896
• LogD (pH = 7.4): 4.3662896
• Log P: 4.3662896
• 摩尔折射率: 108.7375 cm^3
• 极化性: 41.61044 Å^3
• 极化表面积: 59.75 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: 4.84
• LOG S: -4.33
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6