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

• ChemBase编号: 554723
• 分子式: C25H25FN4O2
• 平均质量: 432.4900032
• 单一同位素质量: 432.19615428
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4ccc(cc4)F)ccc3)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C25H25FN4O2/c26-20-10-8-16(9-11-20)18-3-1-5-21(13-18)27-24(31)19-4-2-12-30(15-19)25(32)23-14-22(28-29-23)17-6-7-17/h1,3,5,8-11,13-14,17,19H,2,4,6-7,12,15H2,(H,27,31)(H,28,29)
• InChIKey: SEYKWYRTAJOLQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.686847
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.85972
• LogD (pH = 7.4): 3.857653
• Log P: 3.859837
• 摩尔折射率: 122.3432 cm^3
• 极化性: 46.39526 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: 4.17
• LOG S: -7.4
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5