methyl 2-(2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)acetate

• ChemBase编号: 531077
• 分子式: C17H22FN3O5
• 平均质量: 367.3720832
• 单一同位素质量: 367.15434904
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)OC)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COC(=O)CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC
• InChI: InChI=1S/C17H22FN3O5/c1-25-12-4-3-11(13(18)7-12)10-21-6-5-19-17(24)14(21)8-15(22)20-9-16(23)26-2/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,19,24)(H,20,22)
• InChIKey: TZMVBICCRKHSKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)acetate
• IUPAC传统名: methyl 2-(2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)acetate
• 别名: methyl N-{[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetyl}glycinate

理论计算性质

JChem

• Acid pKa: 11.659928
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6494977
• LogD (pH = 7.4): -0.4136154
• Log P: -0.40957177
• 摩尔折射率: 90.2167 cm^3
• 极化性: 35.055042 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.6
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 8