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

• ChemBase编号: 475920
• 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)CC1CCN(Cc2cc3c(cc2C)OCO3)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C19H26N4O3/c1-3-23-18(20-21-19(23)24)9-14-4-6-22(7-5-14)11-15-10-17-16(8-13(15)2)25-12-26-17/h8,10,14H,3-7,9,11-12H2,1-2H3,(H,21,24)
• InChIKey: XWLXJCOSGBAKFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.523296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41943738
• LogD (pH = 7.4): 1.304191
• Log P: 2.4336624
• 摩尔折射率: 98.533 cm^3
• 极化性: 37.96805 Å^3
• 极化表面积: 66.4 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: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.43
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 5