2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 526481
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(cn(nc1)C)NC(=O)CN1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O/c1-23-13-18(11-21-23)22-19(25)14-24-10-2-3-16(12-24)5-4-15-6-8-17(20)9-7-15/h6-9,11,13,16H,2-5,10,12,14H2,1H3,(H,22,25)
• InChIKey: LBKKMMIOTVGIFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.435235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9901526
• LogD (pH = 7.4): 2.5962453
• Log P: 2.9112968
• 摩尔折射率: 109.3804 cm^3
• 极化性: 36.646206 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.67
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6