3-(3-fluoro-4-phenylbenzoyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine

• ChemBase编号: 789415
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: c1([nH]nc(c1)C)CN1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C23H24FN3O/c1-16-12-20(26-25-16)15-27-11-5-8-19(14-27)23(28)18-9-10-21(22(24)13-18)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-13,19H,5,8,11,14-15H2,1H3,(H,25,26)
• InChIKey: JXHFTMLODFSDGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.600837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4809985
• LogD (pH = 7.4): 3.8814962
• Log P: 4.043382
• 摩尔折射率: 110.1547 cm^3
• 极化性: 42.83995 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 4.61
• LOG S: -5.24
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5