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

• ChemBase编号: 478295
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C12(N3CCN(C(=O)CCc4cn(nc4)C)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(N1CCN(CC1)C12CC3CC(C2)CC(C1)C3)CCc1cnn(c1)C
• InChI: InChI=1S/C21H32N4O/c1-23-15-16(14-22-23)2-3-20(26)24-4-6-25(7-5-24)21-11-17-8-18(12-21)10-19(9-17)13-21/h14-15,17-19H,2-13H2,1H3
• InChIKey: CTPXFBCUPZAKDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(adamantan-1-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 1-(1-adamantyl)-4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1103797
• LogD (pH = 7.4): 0.5077041
• Log P: 2.0623584
• 摩尔折射率: 114.1525 cm^3
• 极化性: 40.021523 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: 2.67
• LOG S: -4.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4