2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-hydroxy-2-methylpropan-2-yl)acetamide

• ChemBase编号: 664800
• 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)(C)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)OC)OC)(C)C
• InChI: InChI=1S/C19H29N3O5/c1-19(2,12-23)21-17(24)10-14-18(25)20-7-8-22(14)11-13-5-6-15(26-3)16(9-13)27-4/h5-6,9,14,23H,7-8,10-12H2,1-4H3,(H,20,25)(H,21,24)
• InChIKey: RPMACGZURIOYQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxy-1,1-dimethylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.762386
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7690624
• LogD (pH = 7.4): -0.33634585
• Log P: -0.32677266
• 摩尔折射率: 100.9591 cm^3
• 极化性: 39.495514 Å^3
• 极化表面积: 100.13 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: 3
• Log P: -0.82
• LOG S: -2.58
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 8