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

• ChemBase编号: 415409
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: C(=O)(c1c(cco1)C)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1occc1C
• InChI: InChI=1S/C23H29NO4/c1-3-27-22(26)23(12-7-10-19-8-5-4-6-9-19)13-15-24(16-14-23)21(25)20-18(2)11-17-28-20/h4-6,8-9,11,17H,3,7,10,12-16H2,1-2H3
• InChIKey: XAXUKHTUXRAGLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4442434
• LogD (pH = 7.4): 4.4442434
• Log P: 4.4442434
• 摩尔折射率: 108.6605 cm^3
• 极化性: 41.611282 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: 3.86
• LOG S: -5.89
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6