2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide

• ChemBase编号: 532692
• 分子式: C21H38N4O2
• 平均质量: 378.55202
• 单一同位素质量: 378.29947648
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(N2CCCCC2)CCCCC1)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C21H38N4O2/c1-17(2)25-14-11-22-20(27)18(25)15-19(26)23-16-21(9-5-3-6-10-21)24-12-7-4-8-13-24/h17-18H,3-16H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: RQMTZKNWCCNCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-{[1-(1-piperidinyl)cyclohexyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.280921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3937204
• LogD (pH = 7.4): -0.7744674
• Log P: 1.6224799
• 摩尔折射率: 108.3031 cm^3
• 极化性: 42.69072 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.82
• LOG S: -0.94
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5