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

• ChemBase编号: 669382
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: c1(C(=O)N2CC(C(=O)c3c(cc(cc3)OC)C)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C20H23NO5/c1-13-11-15(24-2)6-7-16(13)19(22)14-5-4-10-21(12-14)20(23)17-8-9-18(25-3)26-17/h6-9,11,14H,4-5,10,12H2,1-3H3
• InChIKey: ASHGCBMZGHPBNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 16.674492
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6021118
• LogD (pH = 7.4): 2.6021118
• Log P: 2.6021118
• 摩尔折射率: 96.5866 cm^3
• 极化性: 36.839554 Å^3

Provided by Chembridge

• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.41