4-ethyl-3-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 843523
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2cc3c(cc2C)OCCO3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H26N4O3/c1-3-23-18(20-21-19(23)24)14-4-6-22(7-5-14)12-15-11-17-16(10-13(15)2)25-8-9-26-17/h10-11,14H,3-9,12H2,1-2H3,(H,21,24)
• InChIKey: VQTFPTTTYBFJQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.522554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71047455
• LogD (pH = 7.4): 1.0153031
• Log P: 2.1284592
• 摩尔折射率: 99.1484 cm^3
• 极化性: 37.970592 Å^3
• 极化表面积: 66.4 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: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.28
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 4