3-(4-methoxy-3,5-dimethylbenzoyl)-1-(5-methoxyfuran-2-carbonyl)piperidine

• ChemBase编号: 765391
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(c(c3)C)OC)C)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C21H25NO5/c1-13-10-16(11-14(2)20(13)26-4)19(23)15-6-5-9-22(12-15)21(24)17-7-8-18(25-3)27-17/h7-8,10-11,15H,5-6,9,12H2,1-4H3
• InChIKey: CBXXLKRLTOTUJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-(5-methoxyfuran-2-carbonyl)piperidine
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-(5-methoxyfuran-2-carbonyl)piperidine
• 别名: (4-methoxy-3,5-dimethylphenyl)[1-(5-methoxy-2-furoyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.626333
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1155334
• LogD (pH = 7.4): 3.1155334
• Log P: 3.1155334
• 摩尔折射率: 101.6278 cm^3
• 极化性: 38.600193 Å^3
• 极化表面积: 68.98 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: 5
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.22
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 3