N,N-bis(2-hydroxyethyl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 585491
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C)CCO
• InChI: InChI=1S/C18H27N3O4/c1-14-4-2-3-5-15(14)13-21-7-6-19-18(25)16(21)12-17(24)20(8-10-22)9-11-23/h2-5,16,22-23H,6-13H2,1H3,(H,19,25)
• InChIKey: DVEXDFAKWGQBQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.219548
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9792236
• LogD (pH = 7.4): -0.75870043
• Log P: -0.6615864
• 摩尔折射率: 95.2059 cm^3
• 极化性: 36.82724 Å^3
• 极化表面积: 93.11 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: 5
• 质子供体: 3
• Log P: -0.93
• LOG S: -2.26
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 8