1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 672932
• 分子式: C17H20F2N4O
• 平均质量: 334.3637064
• 单一同位素质量: 334.16051772
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)Cn1ccc(n1)C
• InChI: InChI=1S/C17H20F2N4O/c1-12-6-8-23(21-12)11-17(24)22-7-2-3-14(10-22)20-13-4-5-15(18)16(19)9-13/h4-6,8-9,14,20H,2-3,7,10-11H2,1H3
• InChIKey: MRMRIIFMPUXZIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(3-methylpyrazol-1-yl)ethanone
• 别名: N-(3,4-difluorophenyl)-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6623968
• LogD (pH = 7.4): 1.6761583
• Log P: 1.6763363
• 摩尔折射率: 99.1799 cm^3
• 极化性: 32.41196 Å^3
• 极化表面积: 50.16 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: 2.98
• LOG S: -4.67
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4