1-(oxan-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 844988
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: C(c1c(CNC(=O)C2CN(C3CCOCC3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c20-19(21,22)17-6-2-1-4-14(17)12-23-18(25)15-5-3-9-24(13-15)16-7-10-26-11-8-16/h1-2,4,6,15-16H,3,5,7-13H2,(H,23,25)
• InChIKey: ZSQXLIBDCWJIAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(oxan-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(tetrahydro-2H-pyran-4-yl)-N-[2-(trifluoromethyl)benzyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.079821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0570525
• LogD (pH = 7.4): -0.11829372
• Log P: 2.3994286
• 摩尔折射率: 93.9967 cm^3
• 极化性: 35.44318 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.15
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5