N-[(4-fluorophenyl)methyl]-3-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 643004
• 分子式: C23H26F4N2O
• 平均质量: 422.4589528
• 单一同位素质量: 422.19812634
• SMILES: C(c1c(CN2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H26F4N2O/c24-20-8-5-18(6-9-20)15-28-22(30)10-7-17-11-13-29(14-12-17)16-19-3-1-2-4-21(19)23(25,26)27/h1-6,8-9,17H,7,10-16H2,(H,28,30)
• InChIKey: CZXOBYBORJPQOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.908505
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0864947
• LogD (pH = 7.4): 3.859373
• Log P: 4.7826805
• 摩尔折射率: 109.6803 cm^3
• 极化性: 41.00549 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: -5.56
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7