N-[4-(3-fluorophenyl)phenyl]-1-(3-methyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 330680
• 分子式: C23H23FN4O2
• 平均质量: 406.4527232
• 单一同位素质量: 406.18050422
• SMILES: c1(C(=O)N2CC(C(=O)Nc3ccc(c4cc(F)ccc4)cc3)CCC2)c(n[nH]c1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1c[nH]nc1C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H23FN4O2/c1-15-21(13-25-27-15)23(30)28-11-3-5-18(14-28)22(29)26-20-9-7-16(8-10-20)17-4-2-6-19(24)12-17/h2,4,6-10,12-13,18H,3,5,11,14H2,1H3,(H,25,27)(H,26,29)
• InChIKey: QHZFMQSCTCIACI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-(3-methyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-(3-methyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxamide
• 别名: N-(3'-fluoro-4-biphenylyl)-1-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.727702
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.159838
• LogD (pH = 7.4): 3.160017
• Log P: 3.1600397
• 摩尔折射率: 115.0665 cm^3
• 极化性: 43.44196 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 3.72
• LOG S: -6.53
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4