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

• ChemBase编号: 851617
• 分子式: C17H21F2N5O
• 平均质量: 349.3783464
• 单一同位素质量: 349.17141676
• SMILES: c1(cn(nc1)C)NC(=O)CN1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H21F2N5O/c1-23-9-14(8-20-23)22-17(25)11-24-6-2-3-13(10-24)21-12-4-5-15(18)16(19)7-12/h4-5,7-9,13,21H,2-3,6,10-11H2,1H3,(H,22,25)
• InChIKey: GVMHZYAAEBLLJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.434853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42348915
• LogD (pH = 7.4): 1.4917077
• Log P: 1.5557821
• 摩尔折射率: 105.1802 cm^3
• 极化性: 33.931595 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.95
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5