methyl 5-[4-ethyl-5-oxo-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]pentanoate

• ChemBase编号: 609811
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: n1(c(nn(c1=O)CCCCC(=O)OC)C1CNCCC1)CC
• Canonical SMILES: COC(=O)CCCCn1nc(n(c1=O)CC)C1CCCNC1
• InChI: InChI=1S/C15H26N4O3/c1-3-18-14(12-7-6-9-16-11-12)17-19(15(18)21)10-5-4-8-13(20)22-2/h12,16H,3-11H2,1-2H3
• InChIKey: DGSOLGCPNDBNFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[4-ethyl-5-oxo-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]pentanoate
• IUPAC传统名: methyl 5-[4-ethyl-5-oxo-3-(piperidin-3-yl)-1,2,4-triazol-1-yl]pentanoate
• 别名: methyl 5-(4-ethyl-5-oxo-3-piperidin-3-yl-4,5-dihydro-1H-1,2,4-triazol-1-yl)pentanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0377097
• LogD (pH = 7.4): -0.7865405
• Log P: 1.097907
• 摩尔折射率: 82.8943 cm^3
• 极化性: 32.305172 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.39
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 8