N-(1-hydroxy-2-methylpropan-2-yl)-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 468401
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(C)C)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)(C)C
• InChI: InChI=1S/C23H29N3O4/c1-23(2,16-27)25-21(28)14-20-22(29)24-11-12-26(20)15-17-7-6-10-19(13-17)30-18-8-4-3-5-9-18/h3-10,13,20,27H,11-12,14-16H2,1-2H3,(H,24,29)(H,25,28)
• InChIKey: NPXARYGSPVSPCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.768481
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.889004
• LogD (pH = 7.4): 1.4728436
• Log P: 1.488857
• 摩尔折射率: 114.2735 cm^3
• 极化性: 44.745747 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 3
• Log P: 1.43
• LOG S: -3.42
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8