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

• ChemBase编号: 852509
• 分子式: C24H26FN3O
• 平均质量: 391.4811432
• 单一同位素质量: 391.20599069
• SMILES: c1(c(nn(c1)C)C)CN1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)C
• InChI: InChI=1S/C24H26FN3O/c1-17-21(14-27(2)26-17)16-28-12-6-9-20(15-28)24(29)19-10-11-22(23(25)13-19)18-7-4-3-5-8-18/h3-5,7-8,10-11,13-14,20H,6,9,12,15-16H2,1-2H3
• InChIKey: YMBIWIDPDSRBRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.322714
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.06697
• LogD (pH = 7.4): 3.7720191
• Log P: 4.2470574
• 摩尔折射率: 125.4932 cm^3
• 极化性: 44.60151 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: 4.57
• LOG S: -5.05
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5