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

• ChemBase编号: 437237
• 分子式: C15H20F2N2O2
• 平均质量: 298.3283064
• 单一同位素质量: 298.14928433
• SMILES: N1(C(=O)CCOC)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H20F2N2O2/c1-21-8-6-15(20)19-7-2-3-12(10-19)18-11-4-5-13(16)14(17)9-11/h4-5,9,12,18H,2-3,6-8,10H2,1H3
• InChIKey: CAOIMRHHNKXCBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.495499
• LogD (pH = 7.4): 1.505296
• Log P: 1.5054224
• 摩尔折射率: 77.3389 cm^3
• 极化性: 28.640923 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.52
• LOG S: -3.28
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4