1-(adamantan-1-yl)-4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazine

• ChemBase编号: 412826
• 分子式: C19H30N4
• 平均质量: 314.4683
• 单一同位素质量: 314.24704698
• SMILES: C12(N3CCN(Cc4nc([nH]c4)C)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H30N4/c1-14-20-12-18(21-14)13-22-2-4-23(5-3-22)19-9-15-6-16(10-19)8-17(7-15)11-19/h12,15-17H,2-11,13H2,1H3,(H,20,21)
• InChIKey: SBECYLHBYZEKEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4602396
• LogD (pH = 7.4): -0.5303284
• Log P: 1.9392352
• 摩尔折射率: 93.1409 cm^3
• 极化性: 36.673428 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 3.0
• LOG S: -3.05
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3