N-methyl-N-(oxan-4-yl)-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 824449
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: C(C(=O)N(C1CCOCC1)C)C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CCOCC1)C)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C25H31N3O4/c1-27(20-10-14-31-15-11-20)24(29)17-23-25(30)26-12-13-28(23)18-19-6-5-9-22(16-19)32-21-7-3-2-4-8-21/h2-9,16,20,23H,10-15,17-18H2,1H3,(H,26,30)
• InChIKey: SDHCPLQXLROUMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-4-yl)-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-methyl-N-(oxan-4-yl)-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• 别名: N-methyl-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.853464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97995985
• LogD (pH = 7.4): 1.6460271
• Log P: 1.6666695
• 摩尔折射率: 122.2964 cm^3
• 极化性: 47.77212 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 3.02
• LOG S: -1.82
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7