N-(cyclopropylmethyl)-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-propylacetamide

• ChemBase编号: 475403
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(C1N(Cc2ncccc2)CCNC1=O)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1ccccn1)CC1CC1
• InChI: InChI=1S/C19H28N4O2/c1-2-10-23(13-15-6-7-15)18(24)12-17-19(25)21-9-11-22(17)14-16-5-3-4-8-20-16/h3-5,8,15,17H,2,6-7,9-14H2,1H3,(H,21,25)
• InChIKey: BADGSERYUNBGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-propylacetamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-propylacetamide
• 别名: N-(cyclopropylmethyl)-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 14.130797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5529642
• LogD (pH = 7.4): 0.7261815
• Log P: 0.72890335
• 摩尔折射率: 96.1156 cm^3
• 极化性: 37.69759 Å^3
• 极化表面积: 65.54 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: -0.29
• LOG S: -1.47
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8