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

• ChemBase编号: 593540
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCOCC1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCC1CCOCC1
• InChI: InChI=1S/C25H31N3O4/c29-24(27-17-19-9-13-31-14-10-19)16-23-25(30)26-11-12-28(23)18-20-5-4-8-22(15-20)32-21-6-2-1-3-7-21/h1-8,15,19,23H,9-14,16-18H2,(H,26,30)(H,27,29)
• InChIKey: LPJCSIRTPSVUDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.842688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2116747
• LogD (pH = 7.4): 1.8826451
• Log P: 1.9035943
• 摩尔折射率: 122.2177 cm^3
• 极化性: 47.77212 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 3.25
• LOG S: -3.17
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8