2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 696434
• 分子式: C16H18F3N5O
• 平均质量: 353.3422296
• 单一同位素质量: 353.14634488
• SMILES: c1(c(C(=O)N)ccc(n1)C(F)(F)F)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: NC(=O)c1ccc(nc1N1CCCC(C1)Cn1cncc1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N5O/c17-16(18,19)13-4-3-12(14(20)25)15(22-13)24-6-1-2-11(9-24)8-23-7-5-21-10-23/h3-5,7,10-11H,1-2,6,8-9H2,(H2,20,25)
• InChIKey: XILRUAIHLVWPID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.563815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4570284
• LogD (pH = 7.4): 1.9212816
• Log P: 1.9896599
• 摩尔折射率: 87.415 cm^3
• 极化性: 31.26783 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.77
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5