1-cyclohexyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 710560
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCCN1C(=O)CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCCN1CCCCC1=O
• InChI: InChI=1S/C16H25N5O2/c22-15-8-4-5-10-20(15)11-9-17-16(23)14-12-21(19-18-14)13-6-2-1-3-7-13/h12-13H,1-11H2,(H,17,23)
• InChIKey: YNYYKJCPLRVODP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-[2-(2-oxo-1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.708646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1967773
• LogD (pH = 7.4): 1.1967589
• Log P: 1.1967777
• 摩尔折射率: 97.7223 cm^3
• 极化性: 32.768543 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.53
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5