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

• ChemBase编号: 714226
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)C)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NC(C)C
• InChI: InChI=1S/C19H29N3O3/c1-12(2)21-18(23)10-16-19(24)20-8-9-22(16)11-15-6-7-17(25-5)14(4)13(15)3/h6-7,12,16H,8-11H2,1-5H3,(H,20,24)(H,21,23)
• InChIKey: ITEJGXVQBSNOAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.151823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5943334
• LogD (pH = 7.4): 1.5738426
• Log P: 1.6240747
• 摩尔折射率: 98.3964 cm^3
• 极化性: 38.006245 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.61
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6