1-cyclopentanecarbonyl-N-[1-(pyrazin-2-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 371314
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NC(Cc2nccnc2)C)CC1
• Canonical SMILES: CC(Cc1nccnc1)NC(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C19H28N4O2/c1-14(12-17-13-20-8-9-21-17)22-18(24)15-6-10-23(11-7-15)19(25)16-4-2-3-5-16/h8-9,13-16H,2-7,10-12H2,1H3,(H,22,24)
• InChIKey: DWKPHGIULADKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[1-(pyrazin-2-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[1-(pyrazin-2-yl)propan-2-yl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[1-methyl-2-(2-pyrazinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.298028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6000241
• LogD (pH = 7.4): 0.6000293
• Log P: 0.60002935
• 摩尔折射率: 94.8561 cm^3
• 极化性: 37.12703 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 0.47
• LOG S: -2.11
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5