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

• ChemBase编号: 501775
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(nnn(c1)C1CN(C(=O)CC2CCCCC2)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)CC1CCCCC1
• InChI: InChI=1S/C19H31N5O3/c1-27-11-9-20-19(26)17-14-24(22-21-17)16-8-5-10-23(13-16)18(25)12-15-6-3-2-4-7-15/h14-16H,2-13H2,1H3,(H,20,26)
• InChIKey: HTIRTJRAILNQIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.693324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4466273
• LogD (pH = 7.4): 1.4466087
• Log P: 1.4466283
• 摩尔折射率: 113.2438 cm^3
• 极化性: 39.06831 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.52
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6