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

• ChemBase编号: 498328
• 分子式: C16H21FN4O4
• 平均质量: 352.3607432
• 单一同位素质量: 352.15468339
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCC(=O)N
• InChI: InChI=1S/C16H21FN4O4/c1-25-11-3-2-10(12(17)6-11)9-21-5-4-19-16(24)13(21)7-15(23)20-8-14(18)22/h2-3,6,13H,4-5,7-9H2,1H3,(H2,18,22)(H,19,24)(H,20,23)
• InChIKey: HCFOJNSODNLHKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.970048
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6023341
• LogD (pH = 7.4): -1.366441
• Log P: -1.3624084
• 摩尔折射率: 87.2698 cm^3
• 极化性: 33.64746 Å^3
• 极化表面积: 113.76 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: 5
• 质子供体: 3
• Log P: -1.49
• LOG S: -1.81
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 7