N-(2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-2-methylpropanamide

• ChemBase编号: 637071
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CNC(=O)C(C)C)CC1)c1cc(F)ccc1
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C20H25FN4O2/c1-13(2)20(27)22-12-18(26)25-8-6-14(7-9-25)19-17(11-23-24-19)15-4-3-5-16(21)10-15/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: WRNCMCQPQVIORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-2-methylpropanamide
• IUPAC传统名: N-(2-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)-2-methylpropanamide
• 别名: N-(2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-2-methylpropanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.93718
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7625848
• LogD (pH = 7.4): 1.7626486
• Log P: 1.7626506
• 摩尔折射率: 102.0443 cm^3
• 极化性: 39.68671 Å^3
• 极化表面积: 78.09 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: 2.49
• LOG S: -4.04
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5