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

• ChemBase编号: 571947
• 分子式: C23H26F4N2O
• 平均质量: 422.4589528
• 单一同位素质量: 422.19812634
• SMILES: C(c1ccc(CN2CC(CCC(=O)NCc3c(F)cccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H26F4N2O/c24-21-6-2-1-5-19(21)14-28-22(30)12-9-17-4-3-13-29(15-17)16-18-7-10-20(11-8-18)23(25,26)27/h1-2,5-8,10-11,17H,3-4,9,12-16H2,(H,28,30)
• InChIKey: RYSXRPFPLQCTMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.992278
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7563893
• LogD (pH = 7.4): 3.422015
• Log P: 4.8606343
• 摩尔折射率: 109.6033 cm^3
• 极化性: 41.00534 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: -5.78
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7