3-[3-(1-methylpiperidin-4-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]propanoic acid

• ChemBase编号: 859665
• 分子式: C11H18N4O3
• 平均质量: 254.28562
• 单一同位素质量: 254.13789046
• SMILES: n1(c(n[nH]c1=O)C1CCN(CC1)C)CCC(=O)O
• Canonical SMILES: CN1CCC(CC1)c1n[nH]c(=O)n1CCC(=O)O
• InChI: InChI=1S/C11H18N4O3/c1-14-5-2-8(3-6-14)10-12-13-11(18)15(10)7-4-9(16)17/h8H,2-7H2,1H3,(H,13,18)(H,16,17)
• InChIKey: LWOWLHFCKNBFHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1-methylpiperidin-4-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]propanoic acid
• IUPAC传统名: 3-[3-(1-methylpiperidin-4-yl)-5-oxo-1H-1,2,4-triazol-4-yl]propanoic acid
• 别名: 3-[3-(1-methylpiperidin-4-yl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.897463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.871448
• LogD (pH = 7.4): -2.8788285
• Log P: -2.8658533
• 摩尔折射率: 64.5726 cm^3
• 极化性: 24.747236 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.38
• LOG S: -0.33
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4