4-fluoro-N-({1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 378569
• 分子式: C21H20F4N2O2
• 平均质量: 408.3893128
• 单一同位素质量: 408.14609077
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H20F4N2O2/c22-18-8-6-15(7-9-18)19(28)26-12-14-3-2-10-27(13-14)20(29)16-4-1-5-17(11-16)21(23,24)25/h1,4-9,11,14H,2-3,10,12-13H2,(H,26,28)
• InChIKey: USSMYJDOSHSGFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-({1-[3-(trifluoromethyl)benzoyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6781445
• LogD (pH = 7.4): 3.678145
• Log P: 3.678145
• 摩尔折射率: 101.3352 cm^3
• 极化性: 36.7462 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -6.05
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4