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

• ChemBase编号: 405914
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC)CC
• InChI: InChI=1S/C20H31N3O3/c1-6-22(7-2)19(24)12-17-20(25)21-10-11-23(17)13-16-8-9-18(26-5)15(4)14(16)3/h8-9,17H,6-7,10-13H2,1-5H3,(H,21,25)
• InChIKey: SYGINBDCPWUHJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.208407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70585364
• LogD (pH = 7.4): 1.7310731
• Log P: 1.7879837
• 摩尔折射率: 103.6229 cm^3
• 极化性: 39.845974 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: 1.14
• LOG S: -2.81
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7