1-cyclopentyl-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 503053
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(CC(C(=O)NCCc2n(cnn2)CC)CCC1=O)C1CCCC1
• Canonical SMILES: CCn1cnnc1CCNC(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C17H27N5O2/c1-2-21-12-19-20-15(21)9-10-18-17(24)13-7-8-16(23)22(11-13)14-5-3-4-6-14/h12-14H,2-11H2,1H3,(H,18,24)
• InChIKey: ZTALJTKAHBNZSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.531018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22522481
• LogD (pH = 7.4): -0.22506468
• Log P: -0.22506264
• 摩尔折射率: 92.4289 cm^3
• 极化性: 34.803127 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 0.07
• LOG S: -3.0
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6