1-[4-(adamantan-1-yl)piperazin-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 464697
• 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(Cn4nccc4)C)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(C(Cn1cccn1)C)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H32N4O/c1-16(15-25-4-2-3-22-25)20(26)23-5-7-24(8-6-23)21-12-17-9-18(13-21)11-19(10-17)14-21/h2-4,16-19H,5-15H2,1H3
• InChIKey: FDJHFYCLAKVPRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-2-methyl-3-(pyrazol-1-yl)propan-1-one
• 别名: 1-(1-adamantyl)-4-[2-methyl-3-(1H-pyrazol-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): -0.8800452
• LogD (pH = 7.4): 0.77731234
• Log P: 2.2380238
• 摩尔折射率: 113.6024 cm^3
• 极化性: 40.103645 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: 3.11
• LOG S: -4.46
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4