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

• ChemBase编号: 473188
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1(c(C2CN(C(=O)C)CCC2)nnc1)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(=O)N1CCCC(C1)c1nncn1c1cccc2c1cccc2
• InChI: InChI=1S/C19H20N4O/c1-14(24)22-11-5-8-16(12-22)19-21-20-13-23(19)18-10-4-7-15-6-2-3-9-17(15)18/h2-4,6-7,9-10,13,16H,5,8,11-12H2,1H3
• InChIKey: RFRNZLOGNYTFBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7578557
• LogD (pH = 7.4): 1.7579268
• Log P: 1.7579278
• 摩尔折射率: 104.957 cm^3
• 极化性: 37.43758 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.98
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2