N1-(6-fluoropyridin-3-yl)-N4-[(4-methoxyphenyl)methyl]piperidine-1,4-dicarboxamide

• ChemBase编号: 541493
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: C(=O)(N1CCC(C(=O)NCc2ccc(cc2)OC)CC1)Nc1cnc(F)cc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C1CCN(CC1)C(=O)Nc1ccc(nc1)F
• InChI: InChI=1S/C20H23FN4O3/c1-28-17-5-2-14(3-6-17)12-23-19(26)15-8-10-25(11-9-15)20(27)24-16-4-7-18(21)22-13-16/h2-7,13,15H,8-12H2,1H3,(H,23,26)(H,24,27)
• InChIKey: YUWYMVZFDQWKNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(6-fluoropyridin-3-yl)-N4-[(4-methoxyphenyl)methyl]piperidine-1,4-dicarboxamide
• IUPAC传统名: N1-(6-fluoropyridin-3-yl)-N4-[(4-methoxyphenyl)methyl]piperidine-1,4-dicarboxamide
• 别名: N~1~-(6-fluoropyridin-3-yl)-N~4~-(4-methoxybenzyl)piperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.246458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7003688
• LogD (pH = 7.4): 1.700363
• Log P: 1.7003689
• 摩尔折射率: 104.6419 cm^3
• 极化性: 38.801914 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.95
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5