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

• ChemBase编号: 526851
• 分子式: C17H28N4O4
• 平均质量: 352.42862
• 单一同位素质量: 352.2110554
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)COCC2OCCC2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)COCC1CCCO1
• InChI: InChI=1S/C17H28N4O4/c1-2-21-15(18-19-17(21)23)10-13-5-7-20(8-6-13)16(22)12-24-11-14-4-3-9-25-14/h13-14H,2-12H2,1H3,(H,19,23)
• InChIKey: KTYXMBTVVVCEIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16721088
• LogD (pH = 7.4): 0.16690858
• Log P: 0.16721474
• 摩尔折射率: 92.0916 cm^3
• 极化性: 35.607323 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.47
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 7