4-ethyl-3-{[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 526303
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2c3c(ccc2)cccc3)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H26N4O/c1-2-25-20(22-23-21(25)26)14-16-10-12-24(13-11-16)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16H,2,10-15H2,1H3,(H,23,26)
• InChIKey: IUWPYIUIQAMGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methyl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{[1-(1-naphthylmethyl)-4-piperidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.576884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.009000347
• LogD (pH = 7.4): 1.1524593
• Log P: 3.1358628
• 摩尔折射率: 104.1751 cm^3
• 极化性: 41.25756 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.7
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5