N-[2-(dimethylamino)ethyl]-2-hydroxy-N-(thiophen-3-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 551116
• 分子式: C16H18F3N3O2S
• 平均质量: 373.3932296
• 单一同位素质量: 373.10718249
• SMILES: c1(C(=O)N(Cc2cscc2)CCN(C)C)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: CN(CCN(C(=O)c1ccc(nc1O)C(F)(F)F)Cc1cscc1)C
• InChI: InChI=1S/C16H18F3N3O2S/c1-21(2)6-7-22(9-11-5-8-25-10-11)15(24)12-3-4-13(16(17,18)19)20-14(12)23/h3-5,8,10H,6-7,9H2,1-2H3,(H,20,23)
• InChIKey: YCIYGZGCRIJCNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-hydroxy-N-(thiophen-3-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-hydroxy-N-(thiophen-3-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2-hydroxy-N-(3-thienylmethyl)-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 9.667728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9298957
• LogD (pH = 7.4): 2.6835253
• Log P: 3.585302
• 摩尔折射率: 90.4065 cm^3
• 极化性: 33.07072 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.64
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6