(3S,4R)-3-ethyl-4-methyl-1-[3-(1H-1,2,4-triazol-1-yl)adamantane-1-carbonyl]piperidin-4-ol

• ChemBase编号: 848781
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C12(C(=O)N3C[C@@H]([C@@](CC3)(O)C)CC)CC3(n4ncnc4)CC(C2)CC(C3)C1
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)C12CC3CC(C1)CC(C2)(C3)n1cncn1
• InChI: InChI=1S/C21H32N4O2/c1-3-17-11-24(5-4-19(17,2)27)18(26)20-7-15-6-16(8-20)10-21(9-15,12-20)25-14-22-13-23-25/h13-17,27H,3-12H2,1-2H3/t15?,16?,17-,19+,20?,21?/m0/s1
• InChIKey: QKKXHZXJSIISSL-ADAZRQMXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-[3-(1H-1,2,4-triazol-1-yl)adamantane-1-carbonyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4603806
• LogD (pH = 7.4): 1.4606667
• Log P: 1.4606704
• 摩尔折射率: 114.9401 cm^3
• 极化性: 40.1706 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: 1.75
• LOG S: -3.41
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3