methyl 6-{[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl}pyridine-2-carboxylate

• ChemBase编号: 818601
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: N1(C(C(=O)NCC1)c1ccc(cc1)F)Cc1nc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCNC(=O)C1c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN3O3/c1-25-18(24)15-4-2-3-14(21-15)11-22-10-9-20-17(23)16(22)12-5-7-13(19)8-6-12/h2-8,16H,9-11H2,1H3,(H,20,23)
• InChIKey: BYPLSKPIBYABRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl}pyridine-2-carboxylate
• 别名: methyl 6-{[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.760432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7624385
• LogD (pH = 7.4): 1.7699932
• Log P: 1.7700925
• 摩尔折射率: 88.9837 cm^3
• 极化性: 34.362377 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.86
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5