1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-[(4-fluorophenyl)methyl]piperidine

• ChemBase编号: 662059
• 分子式: C24H26FN3O
• 平均质量: 391.4811432
• 单一同位素质量: 391.20599069
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CC(Cc3ccc(F)cc3)CCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1CCCN(C1)C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H26FN3O/c1-17-14-18(2)28(26-17)23-11-7-21(8-12-23)24(29)27-13-3-4-20(16-27)15-19-5-9-22(25)10-6-19/h5-12,14,20H,3-4,13,15-16H2,1-2H3
• InChIKey: FVHLKJGHWXCTDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-[(4-fluorophenyl)methyl]piperidine
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-3-[(4-fluorophenyl)methyl]piperidine
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-(4-fluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.623087
• LogD (pH = 7.4): 4.6243854
• Log P: 4.6244016
• 摩尔折射率: 114.5587 cm^3
• 极化性: 43.32395 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.72
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4