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

• ChemBase编号: 750086
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N(CC)CCCC
• Canonical SMILES: CCCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C)CC
• InChI: InChI=1S/C20H31N3O2/c1-4-6-12-22(5-2)19(24)14-18-20(25)21-11-13-23(18)15-17-9-7-16(3)8-10-17/h7-10,18H,4-6,11-15H2,1-3H3,(H,21,25)
• InChIKey: UCYJUHWNXNPTSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.551799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3256572
• LogD (pH = 7.4): 2.3435457
• Log P: 2.3993247
• 摩尔折射率: 101.2435 cm^3
• 极化性: 39.244797 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.28
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8