N-[2-(dimethylamino)ethyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 598948
• 分子式: C17H25FN4O2
• 平均质量: 336.4044032
• 单一同位素质量: 336.19615428
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN(C)C)Cc1cc(F)ccc1
• Canonical SMILES: CN(CCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)F)C
• InChI: InChI=1S/C17H25FN4O2/c1-21(2)8-6-19-16(23)11-15-17(24)20-7-9-22(15)12-13-4-3-5-14(18)10-13/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: WXVCDVFNOIQOSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(dimethylamino)ethyl]-2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.621402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.256766
• LogD (pH = 7.4): -1.008923
• Log P: 0.14286664
• 摩尔折射率: 90.9189 cm^3
• 极化性: 35.00563 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.55
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7