1-cyclobutanecarbonyl-N-methyl-N-(pyrazin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 464000
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N(Cc2nccnc2)C)CC1
• Canonical SMILES: CN(C(=O)C1CCN(CC1)C(=O)C1CCC1)Cc1nccnc1
• InChI: InChI=1S/C17H24N4O2/c1-20(12-15-11-18-7-8-19-15)16(22)14-5-9-21(10-6-14)17(23)13-3-2-4-13/h7-8,11,13-14H,2-6,9-10,12H2,1H3
• InChIKey: BEZNITZFCQYLER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-methyl-N-(pyrazin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-methyl-N-(pyrazin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-methyl-N-(2-pyrazinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27445444
• LogD (pH = 7.4): -0.27445105
• Log P: -0.274451
• 摩尔折射率: 86.0336 cm^3
• 极化性: 33.45148 Å^3
• 极化表面积: 66.4 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: 0
• Log P: -0.54
• LOG S: -2.36
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4