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

• ChemBase编号: 595553
• 分子式: C14H25N5O2
• 平均质量: 295.3806
• 单一同位素质量: 295.20082507
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H25N5O2/c1-2-7-19-8-4-11(5-9-19)10-13(20)15-6-3-12-16-14(21)18-17-12/h11H,2-10H2,1H3,(H,15,20)(H2,16,17,18,21)
• InChIKey: PZAHAKLAIDTHJF-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]-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.490193
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1901546
• LogD (pH = 7.4): -1.7712938
• Log P: -0.8170431
• 摩尔折射率: 80.2425 cm^3
• 极化性: 30.900366 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: -0.57
• LOG S: -2.18
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 7