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

• ChemBase编号: 648937
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCO)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: Cc1c(CN2CCNC(=O)C2CC(=O)NCCO)ccc(c1C)OC
• InChI: InChI=1S/C18H27N3O4/c1-12-13(2)16(25-3)5-4-14(12)11-21-8-6-20-18(24)15(21)10-17(23)19-7-9-22/h4-5,15,22H,6-11H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: RYKVMCHJYIFPPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997203
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.92474097
• LogD (pH = 7.4): 0.103243254
• Log P: 0.16058968
• 摩尔折射率: 95.5213 cm^3
• 极化性: 36.807266 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 3
• Log P: -0.42
• LOG S: -2.7
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7