1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase编号: 732202
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CC(Cn3cncc3)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C22H27N5O/c1-17-12-18(2)27(24-17)15-19-5-7-21(8-6-19)22(28)26-10-3-4-20(14-26)13-25-11-9-23-16-25/h5-9,11-12,16,20H,3-4,10,13-15H2,1-2H3
• InChIKey: MKIZPLNLYPCHJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6363914
• LogD (pH = 7.4): 2.1033359
• Log P: 2.1717489
• 摩尔折射率: 122.2787 cm^3
• 极化性: 41.572277 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: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.98
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5