N-cyclopropyl-1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperazine-2-carboxamide

• ChemBase编号: 354487
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)CCn1c(=O)cccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)CCn1ccccc1=O)NC1CC1
• InChI: InChI=1S/C16H22N4O3/c21-14-3-1-2-8-19(14)9-6-15(22)20-10-7-17-11-13(20)16(23)18-12-4-5-12/h1-3,8,12-13,17H,4-7,9-11H2,(H,18,23)
• InChIKey: IOSWGNSBRNPGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[3-(2-oxopyridin-1-yl)propanoyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[3-(2-oxo-1(2H)-pyridinyl)propanoyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.208156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9405684
• LogD (pH = 7.4): -1.5344229
• Log P: -1.3677472
• 摩尔折射率: 85.857 cm^3
• 极化性: 32.72395 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.2
• LOG S: -1.81
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 5