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

• ChemBase编号: 508327
• 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)C1CN(Cc2cc3c(cc2C)OCCO3)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H26N4O3/c1-3-23-18(20-21-19(23)24)14-5-4-6-22(11-14)12-15-10-17-16(9-13(15)2)25-7-8-26-17/h9-10,14H,3-8,11-12H2,1-2H3,(H,21,24)
• InChIKey: WMEWXVGVJQFGOM-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-3-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-3-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-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.510441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12663558
• LogD (pH = 7.4): 1.8589395
• Log P: 2.414186
• 摩尔折射率: 98.9944 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: 1.0
• LOG S: -2.67
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 4