N-cyclopentyl-2-({[5-fluoro-2-(trifluoromethyl)phenyl]methyl}amino)propanamide

• ChemBase编号: 787494
• 分子式: C16H20F4N2O
• 平均质量: 332.3364128
• 单一同位素质量: 332.15117615
• SMILES: C(c1c(CNC(C(=O)NC2CCCC2)C)cc(cc1)F)(F)(F)F
• Canonical SMILES: O=C(C(NCc1cc(F)ccc1C(F)(F)F)C)NC1CCCC1
• InChI: InChI=1S/C16H20F4N2O/c1-10(15(23)22-13-4-2-3-5-13)21-9-11-8-12(17)6-7-14(11)16(18,19)20/h6-8,10,13,21H,2-5,9H2,1H3,(H,22,23)
• InChIKey: MZTMXYUFFGBEKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-({[5-fluoro-2-(trifluoromethyl)phenyl]methyl}amino)propanamide
• IUPAC传统名: N-cyclopentyl-2-({[5-fluoro-2-(trifluoromethyl)phenyl]methyl}amino)propanamide
• 别名: N-cyclopentyl-2-{[5-fluoro-2-(trifluoromethyl)benzyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 13.141943
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0559734
• LogD (pH = 7.4): 2.77665
• Log P: 3.370328
• 摩尔折射率: 79.2067 cm^3
• 极化性: 29.730446 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.55
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5