ethyl 4-[(3-fluorophenyl)methyl]-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 561549
• 分子式: C22H28FNO4
• 平均质量: 389.4604232
• 单一同位素质量: 389.2002366
• SMILES: C1(C(=O)OCC)(Cc2cc(F)ccc2)CCN(Cc2oc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)(Cc1cccc(c1)F)C(=O)OCC
• InChI: InChI=1S/C22H28FNO4/c1-3-27-21(25)22(14-17-5-4-6-18(23)13-17)9-11-24(12-10-22)15-19-7-8-20(28-19)16-26-2/h4-8,13H,3,9-12,14-16H2,1-2H3
• InChIKey: GRNCNMGDBZQXJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4491006
• LogD (pH = 7.4): 3.1523788
• Log P: 3.6235685
• 摩尔折射率: 105.7492 cm^3
• 极化性: 40.80806 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.58
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 6