methyl 6-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)pyridine-2-carboxylate

• ChemBase编号: 672787
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: n1c(C(=O)OC)cccc1CN(Cc1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1cccc(n1)C(=O)OC
• InChI: InChI=1S/C18H21FN2O3/c1-23-11-10-21(12-14-6-3-4-8-16(14)19)13-15-7-5-9-17(20-15)18(22)24-2/h3-9H,10-13H2,1-2H3
• InChIKey: JLMUCXJHMJLIHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)pyridine-2-carboxylate
• IUPAC传统名: methyl 6-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)pyridine-2-carboxylate
• 别名: methyl 6-{[(2-fluorobenzyl)(2-methoxyethyl)amino]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2791789
• LogD (pH = 7.4): 2.7759526
• Log P: 2.7879689
• 摩尔折射率: 89.4474 cm^3
• 极化性: 34.54337 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.46
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9