6-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 738002
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: n1c(C(=O)N)cncc1N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: NC(=O)c1cncc(n1)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C23H22N4O2/c24-23(29)19-11-25-12-20(26-19)27-10-2-4-16(13-27)22(28)18-9-8-15-7-6-14-3-1-5-17(18)21(14)15/h1,3,5,8-9,11-12,16H,2,4,6-7,10,13H2,(H2,24,29)
• InChIKey: HCERGIVBMHMJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]pyrazine-2-carboxamide
• 别名: 6-[3-(1,2-dihydroacenaphthylen-5-ylcarbonyl)piperidin-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.174636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.012743
• LogD (pH = 7.4): 3.0127444
• Log P: 3.0127437
• 摩尔折射率: 111.9681 cm^3
• 极化性: 42.78475 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: 4.18
• LOG S: -6.7
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 4