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

• ChemBase编号: 469297
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)CO)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: OCC(NC(=O)CC1N(CCNC1=O)Cc1ccc(c(c1C)C)OC)CO
• InChI: InChI=1S/C19H29N3O5/c1-12-13(2)17(27-3)5-4-14(12)9-22-7-6-20-19(26)16(22)8-18(25)21-15(10-23)11-24/h4-5,15-16,23-24H,6-11H2,1-3H3,(H,20,26)(H,21,25)
• InChIKey: OIYYYGBZAKOHHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.336305
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.4994857
• LogD (pH = 7.4): -0.519981
• Log P: -0.46974525
• 摩尔折射率: 101.4838 cm^3
• 极化性: 39.2915 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: -0.56
• LOG S: -2.8
• 极化表面积: 111.13 Å^2
• 可自由旋转的化学键: 8