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

• ChemBase编号: 780503
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: c1(C(=O)N2CC(CCc3cc(OC)ccc3)CCC2)c(occ1)C
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1ccoc1C
• InChI: InChI=1S/C20H25NO3/c1-15-19(10-12-24-15)20(22)21-11-4-6-17(14-21)9-8-16-5-3-7-18(13-16)23-2/h3,5,7,10,12-13,17H,4,6,8-9,11,14H2,1-2H3
• InChIKey: DJIKNBONJIQDPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.691654
• LogD (pH = 7.4): 3.691654
• Log P: 3.691654
• 摩尔折射率: 94.9667 cm^3
• 极化性: 35.991196 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.29
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 4