1-{3-[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 719436
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(c(C2CN(C(=O)C)CCC2)nnc1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1C1CCCN(C1)C(=O)C)C
• InChI: InChI=1S/C17H22N4O2/c1-12-6-7-16(23-3)15(9-12)21-11-18-19-17(21)14-5-4-8-20(10-14)13(2)22/h6-7,9,11,14H,4-5,8,10H2,1-3H3
• InChIKey: DTLYTHVFNLIBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-3-[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1241313
• LogD (pH = 7.4): 1.1242002
• Log P: 1.1242012
• 摩尔折射率: 100.0112 cm^3
• 极化性: 34.188313 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.2
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3