2-(adamantan-1-yl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 439344
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)CC23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H32N4O/c1-23-3-2-22-19(23)15-24-4-6-25(7-5-24)20(26)14-21-11-16-8-17(12-21)10-18(9-16)13-21/h2-3,16-18H,4-15H2,1H3
• InChIKey: NBQRGZBGTWMFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(adamantan-1-yl)-1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 1-(1-adamantylacetyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0906482
• LogD (pH = 7.4): 1.6812818
• Log P: 1.7027853
• 摩尔折射率: 102.3943 cm^3
• 极化性: 40.027252 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.5
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4