ethyl 4-[(4-methoxyphenyl)methyl]-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 351643
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(cc3)OC)CC2)c(occ1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccoc1C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H27NO5/c1-4-27-21(25)22(15-17-5-7-18(26-3)8-6-17)10-12-23(13-11-22)20(24)19-9-14-28-16(19)2/h5-9,14H,4,10-13,15H2,1-3H3
• InChIKey: GVDWRXYBRHVWAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-(2-methyl-3-furoyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1635733
• LogD (pH = 7.4): 3.1635735
• Log P: 3.1635735
• 摩尔折射率: 106.1527 cm^3
• 极化性: 40.539104 Å^3
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.09
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 4