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

• ChemBase编号: 450511
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCC(=O)N
• InChI: InChI=1S/C16H22N4O4/c1-24-12-4-2-3-11(7-12)10-20-6-5-18-16(23)13(20)8-15(22)19-9-14(17)21/h2-4,7,13H,5-6,8-10H2,1H3,(H2,17,21)(H,18,23)(H,19,22)
• InChIKey: NQGMVPQDOIVQFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.674664
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2911358
• LogD (pH = 7.4): -1.5322375
• Log P: -1.5051104
• 摩尔折射率: 87.0534 cm^3
• 极化性: 33.89804 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: -1.59
• LOG S: -1.59
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 7