methyl 6-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}pyridine-3-carboxylate

• ChemBase编号: 580976
• 分子式: C21H22F2N2O4
• 平均质量: 404.4071864
• 单一同位素质量: 404.15476363
• SMILES: N1(C(=O)c2ncc(C(=O)OC)cc2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: COC(=O)c1ccc(nc1)C(=O)N1CCCC(C1)(CO)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H22F2N2O4/c1-29-20(28)15-4-6-18(24-11-15)19(27)25-8-2-7-21(12-25,13-26)10-14-3-5-16(22)9-17(14)23/h3-6,9,11,26H,2,7-8,10,12-13H2,1H3
• InChIKey: YBBGABWFIMYRNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}pyridine-3-carboxylate
• IUPAC传统名: methyl 6-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}pyridine-3-carboxylate
• 别名: methyl 6-{[3-(2,4-difluorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]carbonyl}nicotinate

理论计算性质

JChem

• Acid pKa: 15.059473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6192381
• LogD (pH = 7.4): 2.6192381
• Log P: 2.6192384
• 摩尔折射率: 102.3414 cm^3
• 极化性: 38.531727 Å^3
• 极化表面积: 79.73 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: 1
• Log P: 1.49
• LOG S: -4.83
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5