N-[3-(pyrrolidine-1-carbonyl)-5-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]phenyl]pyridine-2-carboxamide

• ChemBase编号: 845342
• 分子式: C26H25F3N4O2
• 平均质量: 482.4975096
• 单一同位素质量: 482.19296072
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNCc1cc(C(F)(F)F)ccc1)N1CCCC1
• Canonical SMILES: O=C(c1cc(CNCc2cccc(c2)C(F)(F)F)cc(c1)NC(=O)c1ccccn1)N1CCCC1
• InChI: InChI=1S/C26H25F3N4O2/c27-26(28,29)21-7-5-6-18(13-21)16-30-17-19-12-20(25(35)33-10-3-4-11-33)15-22(14-19)32-24(34)23-8-1-2-9-31-23/h1-2,5-9,12-15,30H,3-4,10-11,16-17H2,(H,32,34)
• InChIKey: XDNBHQFDXFHUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyrrolidine-1-carbonyl)-5-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(pyrrolidine-1-carbonyl)-5-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]phenyl]pyridine-2-carboxamide
• 别名: N-[3-(1-pyrrolidinylcarbonyl)-5-({[3-(trifluoromethyl)benzyl]amino}methyl)phenyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.835365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6781099
• LogD (pH = 7.4): 3.410275
• Log P: 4.097769
• 摩尔折射率: 129.3097 cm^3
• 极化性: 47.30542 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -6.8
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7