1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 834548
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1F)CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H24FN5O/c1-25-11-9-23-21(25)20(28)15-6-5-10-27(13-15)14-16-12-26(2)24-19(16)17-7-3-4-8-18(17)22/h3-4,7-9,11-12,15H,5-6,10,13-14H2,1-2H3
• InChIKey: OZAZOYPFNBRJAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-{[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: (1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.79433
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76126915
• LogD (pH = 7.4): 2.4827812
• Log P: 2.9842885
• 摩尔折射率: 117.8584 cm^3
• 极化性: 41.418648 Å^3
• 极化表面积: 55.95 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: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.82
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5