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

• ChemBase编号: 354835
• 分子式: C25H27FN4O2
• 平均质量: 434.5058832
• 单一同位素质量: 434.21180434
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1cnn(c1)C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C25H27FN4O2/c1-29-16-18(15-27-29)7-12-24(31)30-13-3-5-21(17-30)25(32)28-23-6-2-4-20(14-23)19-8-10-22(26)11-9-19/h2,4,6,8-11,14-16,21H,3,5,7,12-13,17H2,1H3,(H,28,32)
• InChIKey: CFEBLSHOXCQHCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5769763
• LogD (pH = 7.4): 3.577078
• Log P: 3.5770795
• 摩尔折射率: 134.3434 cm^3
• 极化性: 47.329807 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -6.62
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6