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

• ChemBase编号: 781584
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)CCC(=O)Nc2ccccc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C19H25N5O3/c1-2-24-18(21-22-19(24)27)14-7-6-12-23(13-14)17(26)11-10-16(25)20-15-8-4-3-5-9-15/h3-5,8-9,14H,2,6-7,10-13H2,1H3,(H,20,25)(H,22,27)
• InChIKey: CHONKHYATSZDRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.13308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1492084
• LogD (pH = 7.4): 1.148476
• Log P: 1.1492178
• 摩尔折射率: 101.825 cm^3
• 极化性: 38.33009 Å^3
• 极化表面积: 94.11 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: 2
• Log P: -0.03
• LOG S: -3.19
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 6