2-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 659954
• 分子式: C12H14F3N3O
• 平均质量: 273.2542696
• 单一同位素质量: 273.10889674
• SMILES: c1(N2CC(C(F)(F)F)CCC2)c(C(=O)N)cccn1
• Canonical SMILES: NC(=O)c1cccnc1N1CCCC(C1)C(F)(F)F
• InChI: InChI=1S/C12H14F3N3O/c13-12(14,15)8-3-2-6-18(7-8)11-9(10(16)19)4-1-5-17-11/h1,4-5,8H,2-3,6-7H2,(H2,16,19)
• InChIKey: HPLTTWZZHJRPES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide
• 别名: 2-[3-(trifluoromethyl)-1-piperidinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.7471895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6409574
• LogD (pH = 7.4): 1.7888689
• Log P: 1.7911426
• 摩尔折射率: 65.1161 cm^3
• 极化性: 23.146347 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.58
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 3