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

• ChemBase编号: 824205
• 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)C)Cc1cc(OC)ccc1
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1cccc(c1)OC)(CO)C
• InChI: InChI=1S/C18H27N3O5/c1-18(11-22,12-23)20-16(24)9-15-17(25)19-6-7-21(15)10-13-4-3-5-14(8-13)26-2/h3-5,8,15,22-23H,6-7,9-12H2,1-2H3,(H,19,25)(H,20,24)
• InChIKey: PGUIYSKXYBSNMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.910127
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.8787832
• LogD (pH = 7.4): -1.2352886
• Log P: -1.2160114
• 摩尔折射率: 96.0396 cm^3
• 极化性: 37.606567 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: -1.13
• LOG S: -2.21
• 极化表面积: 111.13 Å^2
• 可自由旋转的化学键: 8