1-(adamantan-1-yl)-4-(1-methyl-1H-imidazole-5-carbonyl)piperazine

• ChemBase编号: 639138
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(C(=O)N2CCN(C34CC5CC(C4)CC(C3)C5)CC2)n(cnc1)C
• Canonical SMILES: Cn1cncc1C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H28N4O/c1-21-13-20-12-17(21)18(24)22-2-4-23(5-3-22)19-9-14-6-15(10-19)8-16(7-14)11-19/h12-16H,2-11H2,1H3
• InChIKey: FSBJZGHPTUVQNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-1-yl)-4-(1-methyl-1H-imidazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(adamantan-1-yl)-4-(3-methylimidazole-4-carbonyl)piperazine
• 别名: 1-(1-adamantyl)-4-[(1-methyl-1H-imidazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8221934
• LogD (pH = 7.4): -0.045592546
• Log P: 1.2349714
• 摩尔折射率: 94.3257 cm^3
• 极化性: 36.13782 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.09
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2