6-[3-(naphthalene-2-carbonyl)piperidin-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 463088
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1c(C(=O)N)cncc1N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)C1CCCN(C1)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C21H20N4O2/c22-21(27)18-11-23-12-19(24-18)25-9-3-6-17(13-25)20(26)16-8-7-14-4-1-2-5-15(14)10-16/h1-2,4-5,7-8,10-12,17H,3,6,9,13H2,(H2,22,27)
• InChIKey: HMIABQSWQKAADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(naphthalene-2-carbonyl)piperidin-1-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[3-(naphthalene-2-carbonyl)piperidin-1-yl]pyrazine-2-carboxamide
• 别名: 6-[3-(2-naphthoyl)piperidin-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1746435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4496262
• LogD (pH = 7.4): 2.4496276
• Log P: 2.449627
• 摩尔折射率: 103.6879 cm^3
• 极化性: 39.986435 Å^3
• 极化表面积: 89.18 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: 3.44
• LOG S: -4.77
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 4