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

• ChemBase编号: 526209
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: C1(C(C1)(CC)CC)C(=O)N1CCC(n2nnc(c2)C(O)(C)C)CC1
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C18H30N4O2/c1-5-18(6-2)11-14(18)16(23)21-9-7-13(8-10-21)22-12-15(19-20-22)17(3,4)24/h12-14,24H,5-11H2,1-4H3
• InChIKey: DBCWSOKJXJEMFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(2,2-diethylcyclopropanecarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC传统名: 2-{1-[1-(2,2-diethylcyclopropanecarbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• 别名: 2-(1-{1-[(2,2-diethylcyclopropyl)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): 1.8455794
• LogD (pH = 7.4): 1.8455822
• Log P: 1.8455825
• 摩尔折射率: 104.1665 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.16
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5