N-[4-(3-fluorophenyl)phenyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 323769
• 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)n(ncc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccnn1C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H23FN4O2/c1-27-21(11-12-25-27)23(30)28-13-3-5-18(15-28)22(29)26-20-9-7-16(8-10-20)17-4-2-6-19(24)14-17/h2,4,6-12,14,18H,3,5,13,15H2,1H3,(H,26,29)
• InChIKey: BDHYTROHWBBMNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-(2-methylpyrazole-3-carbonyl)piperidine-3-carboxamide
• 别名: N-(3'-fluoro-4-biphenylyl)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.918208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.072332
• LogD (pH = 7.4): 3.0723464
• Log P: 3.0723467
• 摩尔折射率: 125.5685 cm^3
• 极化性: 43.442856 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -6.47
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4