N-(2-hydroxyethyl)-4-[methyl({[3-(trifluoromethyl)phenyl]methyl})amino]pyridine-2-carboxamide

• ChemBase编号: 463256
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: C(c1cc(CN(c2cc(C(=O)NCCO)ncc2)C)ccc1)(F)(F)F
• Canonical SMILES: OCCNC(=O)c1nccc(c1)N(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H18F3N3O2/c1-23(11-12-3-2-4-13(9-12)17(18,19)20)14-5-6-21-15(10-14)16(25)22-7-8-24/h2-6,9-10,24H,7-8,11H2,1H3,(H,22,25)
• InChIKey: AVRZPEFUYWPTTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-4-[methyl({[3-(trifluoromethyl)phenyl]methyl})amino]pyridine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-4-[methyl({[3-(trifluoromethyl)phenyl]methyl})amino]pyridine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-4-{methyl[3-(trifluoromethyl)benzyl]amino}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.515268
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.172685
• LogD (pH = 7.4): 2.2351398
• Log P: 2.2360036
• 摩尔折射率: 88.8114 cm^3
• 极化性: 32.11018 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.89
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7