2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylacetamide

• ChemBase编号: 492356
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)CC1N(CCNC1=O)CC1CCCCC1)Cc1nccn1C
• InChI: InChI=1S/C21H35N5O2/c1-3-11-26(16-19-22-9-12-24(19)2)20(27)14-18-21(28)23-10-13-25(18)15-17-7-5-4-6-8-17/h9,12,17-18H,3-8,10-11,13-16H2,1-2H3,(H,23,28)
• InChIKey: DZPHCMSJBWLDSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylacetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(1-methylimidazol-2-yl)methyl]-N-propylacetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 14.327591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2432591
• LogD (pH = 7.4): 0.88909924
• Log P: 1.3771824
• 摩尔折射率: 109.7762 cm^3
• 极化性: 42.700653 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.94
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8