N-[(1-hydroxycyclohexyl)methyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 738762
• 分子式: C21H27F3N2O3
• 平均质量: 412.4458896
• 单一同位素质量: 412.19737739
• SMILES: N1(C(=O)CCC(C(=O)NCC2(O)CCCCC2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCC1(O)CCCCC1
• InChI: InChI=1S/C21H27F3N2O3/c22-21(23,24)17-6-4-5-15(11-17)12-26-13-16(7-8-18(26)27)19(28)25-14-20(29)9-2-1-3-10-20/h4-6,11,16,29H,1-3,7-10,12-14H2,(H,25,28)
• InChIKey: OGSBXCHSZAYRAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.948903
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5192795
• LogD (pH = 7.4): 2.5192795
• Log P: 2.5192797
• 摩尔折射率: 102.3428 cm^3
• 极化性: 38.800194 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.62
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5