4-[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-(2-methylbenzoyl)piperidine

• ChemBase编号: 857346
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c(ncn1)C1CCN(C(=O)c2c(C)cccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncnc1C1CCN(CC1)C(=O)c1ccccc1C
• InChI: InChI=1S/C22H24N4O2/c1-16-7-3-4-8-18(16)22(27)25-13-11-17(12-14-25)21-23-15-24-26(21)19-9-5-6-10-20(19)28-2/h3-10,15,17H,11-14H2,1-2H3
• InChIKey: BUPLOXIXOSIBQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-(2-methylbenzoyl)piperidine
• IUPAC传统名: 4-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-1-(2-methylbenzoyl)piperidine
• 别名: 4-[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-(2-methylbenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4190214
• LogD (pH = 7.4): 3.4190538
• Log P: 3.419054
• 摩尔折射率: 110.2069 cm^3
• 极化性: 41.712418 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.22
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4