ethyl 1-(2-methoxypyridine-3-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 644735
• 分子式: C23H25F3N2O4
• 平均质量: 450.4508096
• 单一同位素质量: 450.17664195
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cccnc1OC)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O4/c1-3-32-21(30)22(15-16-6-4-7-17(14-16)23(24,25)26)9-12-28(13-10-22)20(29)18-8-5-11-27-19(18)31-2/h4-8,11,14H,3,9-10,12-13,15H2,1-2H3
• InChIKey: YNCVBAIZXMDBEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methoxypyridine-3-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2-methoxypyridine-3-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(2-methoxy-3-pyridinyl)carbonyl]-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): 4.0783362
• LogD (pH = 7.4): 4.078399
• Log P: 4.0784
• 摩尔折射率: 112.6199 cm^3
• 极化性: 42.11589 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.42
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 4