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

• ChemBase编号: 675886
• 分子式: C23H26F4N2O
• 平均质量: 422.4589528
• 单一同位素质量: 422.19812634
• SMILES: C(c1cc(CNC(=O)CCC2CCN(Cc3cc(F)ccc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C23H26F4N2O/c24-21-6-2-4-19(14-21)16-29-11-9-17(10-12-29)7-8-22(30)28-15-18-3-1-5-20(13-18)23(25,26)27/h1-6,13-14,17H,7-12,15-16H2,(H,28,30)
• InChIKey: NGPIVWDRFSUAMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-[1-(3-fluorobenzyl)-4-piperidinyl]-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.066418
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8240901
• LogD (pH = 7.4): 3.553829
• Log P: 4.7826805
• 摩尔折射率: 109.6803 cm^3
• 极化性: 41.005466 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.97
• LOG S: -5.9
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7