N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 661331
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(ncnn1CC)C(NC(=O)C1CCN(Cc2occc2)CC1)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)C1CCN(CC1)Cc1ccco1)C
• InChI: InChI=1S/C17H25N5O2/c1-3-22-16(18-12-19-22)13(2)20-17(23)14-6-8-21(9-7-14)11-15-5-4-10-24-15/h4-5,10,12-14H,3,6-9,11H2,1-2H3,(H,20,23)
• InChIKey: JSUCROAALALSMB-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]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(2-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.658107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8021333
• LogD (pH = 7.4): -0.03124074
• Log P: 0.9292855
• 摩尔折射率: 103.352 cm^3
• 极化性: 34.913853 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.21
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6