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

• ChemBase编号: 823548
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C22H27N3O4/c1-24(12-13-26)21(27)15-20-22(28)23-10-11-25(20)16-17-6-5-9-19(14-17)29-18-7-3-2-4-8-18/h2-9,14,20,26H,10-13,15-16H2,1H3,(H,23,28)
• InChIKey: JCKBGUJNGBINKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.771974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.284118
• LogD (pH = 7.4): 0.9919999
• Log P: 1.0153815
• 摩尔折射率: 110.1132 cm^3
• 极化性: 42.905937 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 0.92
• LOG S: -2.88
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8