3-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 596334
• 分子式: C14H17F2N3O2
• 平均质量: 297.3004864
• 单一同位素质量: 297.12888324
• SMILES: c1(C(=O)N2CC(CCC(=O)N)CCC2)ncc(cc1F)F
• Canonical SMILES: NC(=O)CCC1CCCN(C1)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C14H17F2N3O2/c15-10-6-11(16)13(18-7-10)14(21)19-5-1-2-9(8-19)3-4-12(17)20/h6-7,9H,1-5,8H2,(H2,17,20)
• InChIKey: ORHYCNKUGOIJLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: 3-[1-(3,5-difluoropyridine-2-carbonyl)piperidin-3-yl]propanamide
• 别名: 3-{1-[(3,5-difluoro-2-pyridinyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.9064245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70211184
• LogD (pH = 7.4): 0.70211196
• Log P: 0.7021119
• 摩尔折射率: 72.1369 cm^3
• 极化性: 27.010986 Å^3
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.9
• LOG S: -1.91
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 4