2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-methoxypropyl)acetamide

• ChemBase编号: 682132
• 分子式: C18H26FN3O4
• 平均质量: 367.4151432
• 单一同位素质量: 367.19073455
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC
• InChI: InChI=1S/C18H26FN3O4/c1-25-9-3-6-20-17(23)11-16-18(24)21-7-8-22(16)12-13-4-5-14(26-2)10-15(13)19/h4-5,10,16H,3,6-9,11-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: ICOPMHJXQXEHJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.65
• LOG S: -0.8
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 95.2719 cm^3
• 极化性: 36.746307 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.132431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2485786
• LogD (pH = 7.4): -0.02423361
• Log P: -0.020464914