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

• ChemBase编号: 756738
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: C1(CN(C(=O)c2oc(cc2)OC)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(o1)OC)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H27NO6/c1-4-28-21(25)22(14-16-7-5-8-17(13-16)26-2)11-6-12-23(15-22)20(24)18-9-10-19(27-3)29-18/h5,7-10,13H,4,6,11-12,14-15H2,1-3H3
• InChIKey: DELSDYZLFBBRFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9715405
• LogD (pH = 7.4): 2.9715405
• Log P: 2.9715405
• 摩尔折射率: 106.443 cm^3
• 极化性: 41.322464 Å^3
• 极化表面积: 78.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.57
• LOG S: -2.71
• 极化表面积: 78.21 Å^2
• 可自由旋转的化学键: 4