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

• ChemBase编号: 582290
• 分子式: C17H25F2N3O
• 平均质量: 325.3967064
• 单一同位素质量: 325.19656888
• SMILES: C(=O)(CN1CC(Nc2cc(c(cc2)F)F)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)CN1CCCC(C1)Nc1ccc(c(c1)F)F)CC
• InChI: InChI=1S/C17H25F2N3O/c1-3-22(4-2)17(23)12-21-9-5-6-14(11-21)20-13-7-8-15(18)16(19)10-13/h7-8,10,14,20H,3-6,9,11-12H2,1-2H3
• InChIKey: WMUZGBYXWIKUPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17237803
• LogD (pH = 7.4): 1.7567142
• Log P: 2.0476456
• 摩尔折射率: 89.1123 cm^3
• 极化性: 33.087254 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6