ethyl 1-[5-(methoxymethyl)furan-2-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase编号: 446693
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: N1(C(=O)c2oc(cc2)COC)CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(o1)COC)CCCc1ccccc1
• InChI: InChI=1S/C24H31NO5/c1-3-29-23(27)24(14-7-11-19-9-5-4-6-10-19)15-8-16-25(18-24)22(26)21-13-12-20(30-21)17-28-2/h4-6,9-10,12-13H,3,7-8,11,14-18H2,1-2H3
• InChIKey: JIXSBVRPVYPNRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5-(methoxymethyl)furan-2-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[5-(methoxymethyl)furan-2-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 1-[5-(methoxymethyl)-2-furoyl]-3-(3-phenylpropyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.882507
• LogD (pH = 7.4): 3.882507
• Log P: 3.882507
• 摩尔折射率: 114.9099 cm^3
• 极化性: 44.227955 Å^3
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.12
• LOG S: -4.75
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 7