N-[(5-methylpyrazin-2-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 388750
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CCC(C(=O)NCc2ncc(nc2)C)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCc1cnc(cn1)C
• InChI: InChI=1S/C21H26N4O2/c1-16-12-23-19(13-22-16)14-24-21(27)18-9-10-20(26)25(15-18)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,12-13,18H,5,8-11,14-15H2,1H3,(H,24,27)
• InChIKey: FRLDILXRNBISJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.890821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8436789
• LogD (pH = 7.4): 0.84369385
• Log P: 0.84369415
• 摩尔折射率: 102.8971 cm^3
• 极化性: 39.996338 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.81
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7