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

• ChemBase编号: 506703
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CC1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NC1CC1
• InChI: InChI=1S/C19H27N3O3/c1-12-13(2)17(25-3)7-4-14(12)11-22-9-8-20-19(24)16(22)10-18(23)21-15-5-6-15/h4,7,15-16H,5-6,8-11H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: RNIYJUPEVFMDAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.058746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28651497
• LogD (pH = 7.4): 1.2660223
• Log P: 1.3162563
• 摩尔折射率: 96.4402 cm^3
• 极化性: 37.2818 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: 0.52
• LOG S: -2.16
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6