N-[3-(4-fluorophenyl)phenyl]-1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidine-3-carboxamide

• ChemBase编号: 554114
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cn1ccc(n1)C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H25FN4O2/c1-17-11-13-29(27-17)16-23(30)28-12-3-5-20(15-28)24(31)26-22-6-2-4-19(14-22)18-7-9-21(25)10-8-18/h2,4,6-11,13-14,20H,3,5,12,15-16H2,1H3,(H,26,31)
• InChIKey: XLIIZHOTGGYYTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-[2-(3-methylpyrazol-1-yl)acetyl]piperidine-3-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1032305
• LogD (pH = 7.4): 3.1041048
• Log P: 3.1041162
• 摩尔折射率: 129.1109 cm^3
• 极化性: 45.490128 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -6.29
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5