2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 457335
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C1(=O)C(N(CC(=O)NCc2c(OC)cccc2)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)CC(=O)NCc1ccccc1OC
• InChI: InChI=1S/C19H29N3O3/c1-4-5-9-16-19(24)21(2)11-12-22(16)14-18(23)20-13-15-8-6-7-10-17(15)25-3/h6-8,10,16H,4-5,9,11-14H2,1-3H3,(H,20,23)
• InChIKey: GPJYXRNRFNZCNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-(2-butyl-4-methyl-3-oxo-1-piperazinyl)-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.393768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1834443
• LogD (pH = 7.4): 1.5709256
• Log P: 1.57898
• 摩尔折射率: 97.8185 cm^3
• 极化性: 38.158318 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.98
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8