3-(1-methylpiperidin-3-yl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]propanamide

• ChemBase编号: 790316
• 分子式: C13H23N5O2
• 平均质量: 281.35402
• 单一同位素质量: 281.185175
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H23N5O2/c1-18-8-2-3-10(9-18)4-5-12(19)14-7-6-11-15-13(20)17-16-11/h10H,2-9H2,1H3,(H,14,19)(H2,15,16,17,20)
• InChIKey: FTXXZCZNIILXGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.444251
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4548657
• LogD (pH = 7.4): -1.9104223
• Log P: -1.040281
• 摩尔折射率: 75.4939 cm^3
• 极化性: 29.067507 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 3
• Log P: -1.27
• LOG S: -1.48
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 6