3-[1-(oxan-4-yl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 335022
• 分子式: C21H29F3N2O2
• 平均质量: 398.4623696
• 单一同位素质量: 398.21811284
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C3CCOCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C21H29F3N2O2/c22-21(23,24)18-3-1-2-17(14-18)15-25-20(27)5-4-16-6-10-26(11-7-16)19-8-12-28-13-9-19/h1-3,14,16,19H,4-13,15H2,(H,25,27)
• InChIKey: DGQKYVGAUXEKTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5982882
• LogD (pH = 7.4): 0.15151538
• Log P: 2.8766913
• 摩尔折射率: 103.3268 cm^3
• 极化性: 39.09209 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.57
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6