2-{1-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase编号: 426559
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: C1(C(C1C(=O)N1CCC(n2nnc(c2)C(O)(C)C)CC1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C18H30N4O2/c1-16(2)14(17(16,3)4)15(23)21-9-7-12(8-10-21)22-11-13(19-20-22)18(5,6)24/h11-12,14,24H,7-10H2,1-6H3
• InChIKey: JSMYKEHSEOWHBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC传统名: 2-{1-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• 别名: 2-(1-{1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.691056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5435084
• LogD (pH = 7.4): 1.5435112
• Log P: 1.5435114
• 摩尔折射率: 103.9882 cm^3
• 极化性: 36.103504 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.28
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3