4-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-4-oxobutanamide

• ChemBase编号: 523431
• 分子式: C15H19F2N3O2
• 平均质量: 311.3270664
• 单一同位素质量: 311.1445333
• SMILES: N1(C(=O)CCC(=O)N)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: NC(=O)CCC(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H19F2N3O2/c16-12-4-3-10(8-13(12)17)19-11-2-1-7-20(9-11)15(22)6-5-14(18)21/h3-4,8,11,19H,1-2,5-7,9H2,(H2,18,21)
• InChIKey: YXSMTPPGLFIWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-4-oxobutanamide
• IUPAC传统名: 4-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-4-oxobutanamide
• 别名: 4-{3-[(3,4-difluorophenyl)amino]-1-piperidinyl}-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 16.131369
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45112106
• LogD (pH = 7.4): 0.46033263
• Log P: 0.46045133
• 摩尔折射率: 78.9016 cm^3
• 极化性: 29.200792 Å^3
• 极化表面积: 75.43 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: 2
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.07
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5