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

• ChemBase编号: 605614
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(ncnn1CC)C(NC(=O)CCCN1CCCCC1)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)CCCN1CCCCC1)C
• InChI: InChI=1S/C15H27N5O/c1-3-20-15(16-12-17-20)13(2)18-14(21)8-7-11-19-9-5-4-6-10-19/h12-13H,3-11H2,1-2H3,(H,18,21)
• InChIKey: GQTALRGCFBPWCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.77
• LOG S: -2.0
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 95.6476 cm^3
• 极化性: 32.123333 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.288188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4601285
• LogD (pH = 7.4): -1.1763085
• Log P: 0.92547846