methyl 6-[3-(2-methoxybenzoyl)piperidin-1-yl]pyrazine-2-carboxylate

• ChemBase编号: 629552
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: n1c(C(=O)OC)cncc1N1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COC(=O)c1cncc(n1)N1CCCC(C1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C19H21N3O4/c1-25-16-8-4-3-7-14(16)18(23)13-6-5-9-22(12-13)17-11-20-10-15(21-17)19(24)26-2/h3-4,7-8,10-11,13H,5-6,9,12H2,1-2H3
• InChIKey: PDJFFSFPCRYCGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[3-(2-methoxybenzoyl)piperidin-1-yl]pyrazine-2-carboxylate
• IUPAC传统名: methyl 6-[3-(2-methoxybenzoyl)piperidin-1-yl]pyrazine-2-carboxylate
• 别名: methyl 6-[3-(2-methoxybenzoyl)piperidin-1-yl]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.796178
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.255315
• LogD (pH = 7.4): 2.2553155
• Log P: 2.2553155
• 摩尔折射率: 96.6478 cm^3
• 极化性: 36.6234 Å^3
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.84
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 6