1-(4-cyclohexylpiperazin-1-yl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase编号: 637083
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCN(CC1)C1CCCCC1)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C19H32N4O/c1-15(2)18-20-9-10-23(18)16(3)19(24)22-13-11-21(12-14-22)17-7-5-4-6-8-17/h9-10,15-17H,4-8,11-14H2,1-3H3
• InChIKey: ABXBVHLWHBLOCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclohexylpiperazin-1-yl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC传统名: 1-(4-cyclohexylpiperazin-1-yl)-2-(2-isopropylimidazol-1-yl)propan-1-one
• 别名: 1-cyclohexyl-4-[2-(2-isopropyl-1H-imidazol-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): -0.6768275
• LogD (pH = 7.4): 1.9092617
• Log P: 2.778586
• 摩尔折射率: 96.81 cm^3
• 极化性: 37.80444 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: 2.7
• LOG S: -3.93
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4