4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylbenzamide

• ChemBase编号: 365277
• 分子式: C26H31FN4O
• 平均质量: 434.5489432
• 单一同位素质量: 434.24818985
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C26H31FN4O/c1-19-15-20(2)31(28-19)16-21-10-12-22(13-11-21)26(32)29(3)24-8-6-14-30(18-24)17-23-7-4-5-9-25(23)27/h4-5,7,9-13,15,24H,6,8,14,16-18H2,1-3H3
• InChIKey: HGZLIXUYRJIWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylbenzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylbenzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2472093
• LogD (pH = 7.4): 3.8245893
• Log P: 4.105887
• 摩尔折射率: 138.2463 cm^3
• 极化性: 47.773315 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -5.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6