N3-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 503570
• 分子式: C15H17F4N3O2
• 平均质量: 347.3079928
• 单一同位素质量: 347.12568968
• SMILES: N1(C(=O)N)CC(C(=O)NCc2c(cc(C(F)(F)F)cc2)F)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C15H17F4N3O2/c16-12-6-11(15(17,18)19)4-3-9(12)7-21-13(23)10-2-1-5-22(8-10)14(20)24/h3-4,6,10H,1-2,5,7-8H2,(H2,20,24)(H,21,23)
• InChIKey: XLXLWKUYMLELMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidine-1,3-dicarboxamide
• 别名: N~3~-[2-fluoro-4-(trifluoromethyl)benzyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.150752
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4742932
• LogD (pH = 7.4): 1.4742928
• Log P: 1.4742934
• 摩尔折射率: 78.6855 cm^3
• 极化性: 28.929726 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.05
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4