2-amino-1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-methylpropan-1-one

• ChemBase编号: 844203
• 分子式: C15H21F2N3O
• 平均质量: 297.3435464
• 单一同位素质量: 297.16526875
• SMILES: N1(C(=O)C(N)(C)C)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H21F2N3O/c1-15(2,18)14(21)20-7-3-4-11(9-20)19-10-5-6-12(16)13(17)8-10/h5-6,8,11,19H,3-4,7,9,18H2,1-2H3
• InChIKey: LXIPLDOBYFEGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-methylpropan-1-one
• 别名: 1-(2-amino-2-methylpropanoyl)-N-(3,4-difluorophenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.27244
• LogD (pH = 7.4): 0.26670977
• Log P: 1.5199316
• 摩尔折射率: 78.753 cm^3
• 极化性: 29.427952 Å^3
• 极化表面积: 58.36 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: 2
• Log P: 2.21
• LOG S: -3.26
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3