N-(carbamoylmethyl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 629505
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: Cc1c(CN2CCNC(=O)C2CC(=O)NCC(=O)N)ccc(c1C)OC
• InChI: InChI=1S/C18H26N4O4/c1-11-12(2)15(26-3)5-4-13(11)10-22-7-6-20-18(25)14(22)8-17(24)21-9-16(19)23/h4-5,14H,6-10H2,1-3H3,(H2,19,23)(H,20,25)(H,21,24)
• InChIKey: ITJFYMADUWLKQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.860931
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5906563
• LogD (pH = 7.4): -0.53937757
• Log P: -0.4782676
• 摩尔折射率: 97.1358 cm^3
• 极化性: 37.415215 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: -0.67
• LOG S: -2.58
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 7