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

• ChemBase编号: 489431
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C22H24N4O2/c1-17-4-10-21(11-5-17)28-14-18-3-2-12-25(13-18)22(27)19-6-8-20(9-7-19)26-15-23-24-16-26/h4-11,15-16,18H,2-3,12-14H2,1H3
• InChIKey: RCHAPUPUORFKMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.741605
• LogD (pH = 7.4): 2.7417395
• Log P: 2.7417412
• 摩尔折射率: 120.839 cm^3
• 极化性: 41.720764 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: 2.21
• LOG S: -3.83
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5