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

• ChemBase编号: 442965
• 分子式: C22H28FNO4
• 平均质量: 389.4604232
• 单一同位素质量: 389.2002366
• SMILES: C1(C(=O)OCC)(Cc2c(F)cccc2)CN(Cc2oc(cc2)COC)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)(Cc1ccccc1F)C(=O)OCC
• InChI: InChI=1S/C22H28FNO4/c1-3-27-21(25)22(13-17-7-4-5-8-20(17)23)11-6-12-24(16-22)14-18-9-10-19(28-18)15-26-2/h4-5,7-10H,3,6,11-16H2,1-2H3
• InChIKey: PKBXAHNBMFLVFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2520485
• LogD (pH = 7.4): 3.0219486
• Log P: 3.7794762
• 摩尔折射率: 105.5952 cm^3
• 极化性: 40.807964 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: 4.53
• LOG S: -3.47
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 6