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

• ChemBase编号: 553668
• 分子式: C18H30N4O4
• 平均质量: 366.4552
• 单一同位素质量: 366.22670546
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)COCC2OCCCC2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)COCC1CCCCO1
• InChI: InChI=1S/C18H30N4O4/c1-3-22-17(19-20(2)18(22)24)14-7-9-21(10-8-14)16(23)13-25-12-15-6-4-5-11-26-15/h14-15H,3-13H2,1-2H3
• InChIKey: OTCWYAKOBYYXQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.819078
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.646858
• LogD (pH = 7.4): 0.646858
• Log P: 0.646858
• 摩尔折射率: 97.0142 cm^3
• 极化性: 37.436977 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.41
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6