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

• ChemBase编号: 415839
• 分子式: C18H27FN4O2
• 平均质量: 350.4309832
• 单一同位素质量: 350.21180434
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN(C)C)Cc1cc(F)ccc1
• Canonical SMILES: CN(CCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H27FN4O2/c1-22(2)9-4-7-20-17(24)12-16-18(25)21-8-10-23(16)13-14-5-3-6-15(19)11-14/h3,5-6,11,16H,4,7-10,12-13H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: JSQSARKIXUZHCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.411595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.632512
• LogD (pH = 7.4): -1.7019666
• Log P: 0.20282638
• 摩尔折射率: 95.7843 cm^3
• 极化性: 36.84072 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.84
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8