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

• ChemBase编号: 462652
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(C)C)Cc1c(OC)cccc1
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1ccccc1OC)(C)C
• InChI: InChI=1S/C18H27N3O4/c1-18(2,12-22)20-16(23)10-14-17(24)19-8-9-21(14)11-13-6-4-5-7-15(13)25-3/h4-7,14,22H,8-12H2,1-3H3,(H,19,24)(H,20,23)
• InChIKey: MPBSIEJTJYNHOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.007406
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7291958
• LogD (pH = 7.4): -0.18327029
• Log P: -0.1691014
• 摩尔折射率: 94.4959 cm^3
• 极化性: 36.956947 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.2
• LOG S: -0.29
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6