3-(3-fluoro-4-phenylbenzoyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 792676
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: c1(cn(nc1)C)CN1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C23H24FN3O/c1-26-14-17(13-25-26)15-27-11-5-8-20(16-27)23(28)19-9-10-21(22(24)12-19)18-6-3-2-4-7-18/h2-4,6-7,9-10,12-14,20H,5,8,11,15-16H2,1H3
• InChIKey: BXFXWNBVKVPWES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.322716
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1242645
• LogD (pH = 7.4): 3.761629
• Log P: 4.115687
• 摩尔折射率: 120.9017 cm^3
• 极化性: 42.838737 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 4.36
• LOG S: -4.72
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5