3-(3-methylphenoxymethyl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidine

• ChemBase编号: 486566
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C22H24N4O2/c1-17-6-4-8-19(12-17)28-14-18-7-5-11-25(13-18)22(27)20-9-2-3-10-21(20)26-16-23-15-24-26/h2-4,6,8-10,12,15-16,18H,5,7,11,13-14H2,1H3
• InChIKey: GEMAWKUGGHKHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylphenoxymethyl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 3-(3-methylphenoxymethyl)-1-[2-(1,2,4-triazol-1-yl)benzoyl]piperidine
• 别名: 3-[(3-methylphenoxy)methyl]-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3382306
• LogD (pH = 7.4): 3.338326
• Log P: 3.3383272
• 摩尔折射率: 110.2102 cm^3
• 极化性: 41.715233 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.11
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5