3,5-difluoro-N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 648513
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: c1(C(=O)N(Cc2cnccc2)C(CO)CC)ncc(cc1F)F
• Canonical SMILES: CCC(N(C(=O)c1ncc(cc1F)F)Cc1cccnc1)CO
• InChI: InChI=1S/C16H17F2N3O2/c1-2-13(10-22)21(9-11-4-3-5-19-7-11)16(23)15-14(18)6-12(17)8-20-15/h3-8,13,22H,2,9-10H2,1H3
• InChIKey: PTLQPGMSDYWBOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-[1-(hydroxymethyl)propyl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4083657
• LogD (pH = 7.4): 1.4796069
• Log P: 1.4806161
• 摩尔折射率: 80.5245 cm^3
• 极化性: 30.241604 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.02
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6