1-[1-(3-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 685224
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: c1(nnn(c1)C1CN(C(=O)CCC2CCCCC2)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C20H33N5O3/c1-28-13-11-21-20(27)18-15-25(23-22-18)17-8-5-12-24(14-17)19(26)10-9-16-6-3-2-4-7-16/h15-17H,2-14H2,1H3,(H,21,27)
• InChIKey: ROLOWTJKFAYSJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(3-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(3-cyclohexylpropanoyl)-3-piperidinyl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.67

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.693324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8911961
• LogD (pH = 7.4): 1.8911774
• Log P: 1.891197
• 摩尔折射率: 117.8448 cm^3
• 极化性: 40.901196 Å^3
• 极化表面积: 89.35 Å^2