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

• ChemBase编号: 383316
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: C1(C(C1C(=O)N1CCC(n2nnc(c2)C(=O)NCCO)CC1)(C)C)(C)C
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C18H29N5O3/c1-17(2)14(18(17,3)4)16(26)22-8-5-12(6-9-22)23-11-13(20-21-23)15(25)19-7-10-24/h11-12,14,24H,5-10H2,1-4H3,(H,19,25)
• InChIKey: QAGPEGYAQGEGSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-{1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.695587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0020788005
• LogD (pH = 7.4): -0.0020956849
• Log P: -0.002076174
• 摩尔折射率: 108.3827 cm^3
• 极化性: 37.16692 Å^3
• 极化表面积: 100.35 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: 2
• Log P: 0.2
• LOG S: -3.33
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5