1-(furan-2-ylmethyl)-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 388269
• 分子式: C19H21F3N2O2
• 平均质量: 366.3774496
• 单一同位素质量: 366.15551258
• SMILES: C(c1c(CNC(=O)C2CN(Cc3occc3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O2/c20-19(21,22)17-8-2-1-5-14(17)11-23-18(25)15-6-3-9-24(12-15)13-16-7-4-10-26-16/h1-2,4-5,7-8,10,15H,3,6,9,11-13H2,(H,23,25)
• InChIKey: MZQKZVPKMQOYOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[2-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.0273366
• Log P: 3.2229624
• 摩尔折射率: 92.5247 cm^3
• 极化性: 34.57558 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.691006
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.2900224

Provided by Chembridge

• Log P: 2.6
• LOG S: -4.09
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1