3-(3-fluoro-4-phenylbenzoyl)-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 558185
• 分子式: C23H22FN3O2
• 平均质量: 391.4380832
• 单一同位素质量: 391.16960518
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(cc3)c3ccccc3)F)CCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C23H22FN3O2/c1-26-21(11-12-25-26)23(29)27-13-5-8-18(15-27)22(28)17-9-10-19(20(24)14-17)16-6-3-2-4-7-16/h2-4,6-7,9-12,14,18H,5,8,13,15H2,1H3
• InChIKey: WWUONLUOBCEPMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-phenylbenzoyl)-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(3-fluoro-4-phenylbenzoyl)-1-(2-methylpyrazole-3-carbonyl)piperidine
• 别名: (2-fluoro-4-biphenylyl){1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.217571
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.392269
• LogD (pH = 7.4): 3.3922837
• Log P: 3.392284
• 摩尔折射率: 121.1083 cm^3
• 极化性: 42.301247 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 3.69
• LOG S: -5.64
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4