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

• ChemBase编号: 859558
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: C(C(=O)N(C(C)C)CCOC)C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)C(C)C
• InChI: InChI=1S/C25H33N3O4/c1-19(2)28(14-15-31-3)24(29)17-23-25(30)26-12-13-27(23)18-20-8-7-11-22(16-20)32-21-9-5-4-6-10-21/h4-11,16,19,23H,12-15,17-18H2,1-3H3,(H,26,30)
• InChIKey: BSLZGTMLFJSMJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.931739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7841522
• LogD (pH = 7.4): 2.4134355
• Log P: 2.431891
• 摩尔折射率: 124.0318 cm^3
• 极化性: 48.499344 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.64
• LOG S: -2.2
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8