N-(1,3-dihydroxypropan-2-yl)-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 748761
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)CO)Cc1cc(OC)ccc1
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1cccc(c1)OC)CO
• InChI: InChI=1S/C17H25N3O5/c1-25-14-4-2-3-12(7-14)9-20-6-5-18-17(24)15(20)8-16(23)19-13(10-21)11-22/h2-4,7,13,15,21-22H,5-6,8-11H2,1H3,(H,18,24)(H,19,23)
• InChIKey: GRYUHWFXKZXWRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxypropan-2-yl)-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(1,3-dihydroxypropan-2-yl)-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-hydroxy-1-(hydroxymethyl)ethyl]-2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.18814
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.205287
• LogD (pH = 7.4): -1.5185478
• Log P: -1.496588
• 摩尔折射率: 91.4014 cm^3
• 极化性: 35.774567 Å^3
• 极化表面积: 111.13 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: 6
• 质子供体: 4
• Log P: -1.48
• LOG S: -1.81
• 极化表面积: 111.13 Å^2
• 可自由旋转的化学键: 8