1-[4-(adamantan-1-yl)piperazin-1-yl]-2-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 550264
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C12(N3CCN(C(=O)C(n4c(ncc4)C)C)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CC(n1ccnc1C)C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H32N4O/c1-15(25-4-3-22-16(25)2)20(26)23-5-7-24(8-6-23)21-12-17-9-18(13-21)11-19(10-17)14-21/h3-4,15,17-19H,5-14H2,1-2H3
• InChIKey: INUVUGGHXYCQCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-2-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-2-(2-methylimidazol-1-yl)propan-1-one
• 别名: 1-(1-adamantyl)-4-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2401757
• LogD (pH = 7.4): 0.23580219
• Log P: 1.8271997
• 摩尔折射率: 102.2112 cm^3
• 极化性: 40.031174 Å^3
• 极化表面积: 41.37 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: 2.64
• LOG S: -4.05
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3