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

• ChemBase编号: 412157
• 分子式: C15H27N5O3
• 平均质量: 325.40658
• 单一同位素质量: 325.21138975
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CN(CCOC)C)CC1)CC
• Canonical SMILES: COCCN(CC(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC)C
• InChI: InChI=1S/C15H27N5O3/c1-4-20-14(16-17-15(20)22)12-5-7-19(8-6-12)13(21)11-18(2)9-10-23-3/h12H,4-11H2,1-3H3,(H,17,22)
• InChIKey: KODABZIJMADDJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1329925
• LogD (pH = 7.4): -0.63798517
• Log P: -0.42133126
• 摩尔折射率: 87.2809 cm^3
• 极化性: 33.45864 Å^3
• 极化表面积: 77.48 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: 0.24
• LOG S: -3.09
• 极化表面积: 83.46 Å^2
• 可自由旋转的化学键: 7