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

• ChemBase编号: 748510
• 分子式: C23H28F3NO4
• 平均质量: 439.4679296
• 单一同位素质量: 439.19704304
• SMILES: C(c1cc(CC2(C(=O)OCC)CCN(Cc3oc(cc3)COC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)(Cc1cccc(c1)C(F)(F)F)C(=O)OCC
• InChI: InChI=1S/C23H28F3NO4/c1-3-30-21(28)22(14-17-5-4-6-18(13-17)23(24,25)26)9-11-27(12-10-22)15-19-7-8-20(31-19)16-29-2/h4-8,13H,3,9-12,14-16H2,1-2H3
• InChIKey: YKHLZIBUEGXQTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1664715
• LogD (pH = 7.4): 3.8750017
• Log P: 4.358715
• 摩尔折射率: 111.5065 cm^3
• 极化性: 42.195934 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.48
• LOG S: -5.19
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 6