1-(5-methoxyfuran-2-carbonyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine

• ChemBase编号: 612208
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: c1(C(=O)N2CC(CCc3cc(OC)ccc3)CCC2)oc(cc1)OC
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C20H25NO4/c1-23-17-7-3-5-15(13-17)8-9-16-6-4-12-21(14-16)20(22)18-10-11-19(24-2)25-18/h3,5,7,10-11,13,16H,4,6,8-9,12,14H2,1-2H3
• InChIKey: DSCAPWCJJPXEJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxyfuran-2-carbonyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine
• IUPAC传统名: 1-(5-methoxyfuran-2-carbonyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine
• 别名: 1-(5-methoxy-2-furoyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3437135
• LogD (pH = 7.4): 3.3437135
• Log P: 3.3437135
• 摩尔折射率: 95.411 cm^3
• 极化性: 36.759853 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.62
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 4