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

• ChemBase编号: 581002
• 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)CCCN1CCCCC1
• Canonical SMILES: O=C(NCCc1n[nH]c(=O)[nH]1)CCCN1CCCCC1
• InChI: InChI=1S/C13H23N5O2/c19-12(5-4-10-18-8-2-1-3-9-18)14-7-6-11-15-13(20)17-16-11/h1-10H2,(H,14,19)(H2,15,16,17,20)
• InChIKey: VGXGEVWJVIWRDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.509733
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.519638
• LogD (pH = 7.4): -2.1889546
• Log P: -1.1992005
• 摩尔折射率: 75.6939 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.87
• LOG S: -1.82
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 7