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

• ChemBase编号: 707544
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1cc(c(cc1)OC)C
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C17H25N3O3/c1-4-18-16(21)10-14-17(22)19-7-8-20(14)11-13-5-6-15(23-3)12(2)9-13/h5-6,9,14H,4,7-8,10-11H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: NTCUHAFBKNOFBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.034424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17385092
• LogD (pH = 7.4): 0.6604651
• Log P: 0.69407827
• 摩尔折射率: 88.9364 cm^3
• 极化性: 34.404613 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: 0.22
• LOG S: -3.03
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6