2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-propylacetamide

• ChemBase编号: 850901
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(CCC)C
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC)C
• InChI: InChI=1S/C19H29N3O3/c1-5-9-21(3)18(23)12-16-19(24)20-8-10-22(16)13-15-6-7-17(25-4)14(2)11-15/h6-7,11,16H,5,8-10,12-13H2,1-4H3,(H,20,24)
• InChIKey: NRHHUEQKUMEFJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-propylacetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-propylacetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 14.143641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5317733
• LogD (pH = 7.4): 1.4030088
• Log P: 1.4402767
• 摩尔折射率: 98.3571 cm^3
• 极化性: 38.082508 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7