3-(4-cyclohexanecarbonylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 477984
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: C(=O)(N1CCN(CCC(=O)NCc2sccc2)CC1)C1CCCCC1
• Canonical SMILES: O=C(NCc1cccs1)CCN1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C19H29N3O2S/c23-18(20-15-17-7-4-14-25-17)8-9-21-10-12-22(13-11-21)19(24)16-5-2-1-3-6-16/h4,7,14,16H,1-3,5-6,8-13,15H2,(H,20,23)
• InChIKey: ACQGNXMBTLAOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyclohexanecarbonylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-(4-cyclohexanecarbonylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-[4-(cyclohexylcarbonyl)piperazin-1-yl]-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.280774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53130925
• LogD (pH = 7.4): 1.9668754
• Log P: 2.1467695
• 摩尔折射率: 100.517 cm^3
• 极化性: 39.097855 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.16
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6