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

• ChemBase编号: 553873
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCC(Cn3cncc3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C21H25N5O/c1-16-13-17(2)26(23-16)20-5-3-19(4-6-20)21(27)25-10-7-18(8-11-25)14-24-12-9-22-15-24/h3-6,9,12-13,15,18H,7-8,10-11,14H2,1-2H3
• InChIKey: RIZVEOKGEPATEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-(imidazol-1-ylmethyl)piperidine
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-(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): 1.5297346
• LogD (pH = 7.4): 1.9952377
• Log P: 2.0636775
• 摩尔折射率: 107.2232 cm^3
• 极化性: 40.40932 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.21
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4