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

• ChemBase编号: 759230
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: n1(nc(cc1)C)CC(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Cn1ccc(n1)C)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN4O/c1-14-8-10-23(21-14)13-18(24)20-16-6-4-9-22(12-16)11-15-5-2-3-7-17(15)19/h2-3,5,7-8,10,16H,4,6,9,11-13H2,1H3,(H,20,24)
• InChIKey: KWRCEIWRKWIXLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.22
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.7

JChem

• 摩尔折射率: 102.4157 cm^3
• 极化性: 34.89056 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.5098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07331439
• LogD (pH = 7.4): 1.5651604
• Log P: 1.778577