3-[2-(azocan-1-yl)-2-oxoethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one

• ChemBase编号: 599078
• 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)N1CCCCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCCCC1)Cc1ccccn1
• InChI: InChI=1S/C19H28N4O2/c24-18(22-11-6-2-1-3-7-12-22)14-17-19(25)21-10-13-23(17)15-16-8-4-5-9-20-16/h4-5,8-9,17H,1-3,6-7,10-15H2,(H,21,25)
• InChIKey: RPJBKHJBUXIYLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(azocan-1-yl)-2-oxoethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-[2-(azocan-1-yl)-2-oxoethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
• 别名: 3-[2-(1-azocanyl)-2-oxoethyl]-4-(2-pyridinylmethyl)-2-piperazinone

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): 0.63256025
• LogD (pH = 7.4): 0.8057774
• Log P: 0.80849916
• 摩尔折射率: 96.245 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -0.65
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4