3-(4-fluorophenoxymethyl)-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 501281
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCC(C1)COc1ccc(cc1)F)C)C
• InChI: InChI=1S/C21H28FN3O2/c1-15(2)11-18-12-20(24(3)23-18)21(26)25-10-4-5-16(13-25)14-27-19-8-6-17(22)7-9-19/h6-9,12,15-16H,4-5,10-11,13-14H2,1-3H3
• InChIKey: AEXCGWJYTOMPQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenoxymethyl)-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 3-(4-fluorophenoxymethyl)-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidine
• 别名: 3-[(4-fluorophenoxy)methyl]-1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.479579
• LogD (pH = 7.4): 3.4796627
• Log P: 3.4796638
• 摩尔折射率: 114.9985 cm^3
• 极化性: 39.288925 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.24
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6