1-(1-cyclohexanecarbonylpiperidin-4-yl)-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 551063
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2CCCCC2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C18H29N5O3/c1-26-12-9-19-17(24)16-13-23(21-20-16)15-7-10-22(11-8-15)18(25)14-5-3-2-4-6-14/h13-15H,2-12H2,1H3,(H,19,24)
• InChIKey: JGWFKMRJIHDDAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.695523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8006222
• LogD (pH = 7.4): 0.8006044
• Log P: 0.8006239
• 摩尔折射率: 108.8895 cm^3
• 极化性: 37.236626 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -3.89
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5