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

• ChemBase编号: 427520
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: CCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C20H31N3O3/c1-5-6-9-21-19(24)12-17-20(25)22-10-11-23(17)13-16-7-8-18(26-4)15(3)14(16)2/h7-8,17H,5-6,9-13H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: HYAFZNOAQMYWAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.197243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0892597
• LogD (pH = 7.4): 2.1172488
• Log P: 2.1745908
• 摩尔折射率: 103.1026 cm^3
• 极化性: 39.845974 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.74
• LOG S: -3.32
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8