methyl 2-[3-(2-methoxybenzoyl)piperidin-1-yl]pyridine-4-carboxylate

• ChemBase编号: 762964
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(c2cc(C(=O)OC)ccn2)CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COC(=O)c1ccnc(c1)N1CCCC(C1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C20H22N2O4/c1-25-17-8-4-3-7-16(17)19(23)15-6-5-11-22(13-15)18-12-14(9-10-21-18)20(24)26-2/h3-4,7-10,12,15H,5-6,11,13H2,1-2H3
• InChIKey: KTXGAWNVZZICDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-(2-methoxybenzoyl)piperidin-1-yl]pyridine-4-carboxylate
• IUPAC传统名: methyl 2-[3-(2-methoxybenzoyl)piperidin-1-yl]pyridine-4-carboxylate
• 别名: methyl 2-[3-(2-methoxybenzoyl)piperidin-1-yl]isonicotinate

理论计算性质

JChem

• Acid pKa: 15.796776
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2415721
• LogD (pH = 7.4): 3.286531
• Log P: 3.2871377
• 摩尔折射率: 99.1767 cm^3
• 极化性: 37.487328 Å^3
• 极化表面积: 68.73 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: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.5
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 6