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

• ChemBase编号: 711835
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)CO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC)CO
• InChI: InChI=1S/C18H27N3O5/c1-12-7-13(3-4-16(12)26-2)9-21-6-5-19-18(25)15(21)8-17(24)20-14(10-22)11-23/h3-4,7,14-15,22-23H,5-6,8-11H2,1-2H3,(H,19,25)(H,20,24)
• InChIKey: ANCPALQOQIEIRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.268227
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.7958217
• LogD (pH = 7.4): -1.0122793
• Log P: -0.98316664
• 摩尔折射率: 96.4426 cm^3
• 极化性: 37.533035 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: -1.02
• LOG S: -2.3
• 极化表面积: 111.13 Å^2
• 可自由旋转的化学键: 8