ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 832657
• 分子式: C27H30F3NO4
• 平均质量: 489.5266096
• 单一同位素质量: 489.21269311
• SMILES: C(c1cc(CC2(C(=O)OCC)CCN(CC3=Cc4c(OC3)ccc(c4)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CC1=Cc2c(OC1)ccc(c2)OC)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C27H30F3NO4/c1-3-34-25(32)26(16-19-5-4-6-22(14-19)27(28,29)30)9-11-31(12-10-26)17-20-13-21-15-23(33-2)7-8-24(21)35-18-20/h4-8,13-15H,3,9-12,16-18H2,1-2H3
• InChIKey: WLPSXCYAUDRSPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0811007
• LogD (pH = 7.4): 4.7910967
• Log P: 5.278431
• 摩尔折射率: 128.7114 cm^3
• 极化性: 48.70661 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.46
• LOG S: -5.89
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5