2-(adamantan-1-yl)-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 654850
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(n(cnn1)C)C1CN(C(=O)CC23CC4CC(C3)CC(C2)C4)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nncn1C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H30N4O/c1-23-13-21-22-19(23)17-3-2-4-24(12-17)18(25)11-20-8-14-5-15(9-20)7-16(6-14)10-20/h13-17H,2-12H2,1H3
• InChIKey: VPJVLALHQSAAFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(adamantan-1-yl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
• 别名: 1-(1-adamantylacetyl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6460888
• LogD (pH = 7.4): 1.6462468
• Log P: 1.6462488
• 摩尔折射率: 98.7037 cm^3
• 极化性: 37.626274 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.13
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3