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

• ChemBase编号: 441801
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCC1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NC1CCCCC1
• InChI: InChI=1S/C25H31N3O3/c29-24(27-20-9-3-1-4-10-20)17-23-25(30)26-14-15-28(23)18-19-8-7-13-22(16-19)31-21-11-5-2-6-12-21/h2,5-8,11-13,16,20,23H,1,3-4,9-10,14-15,17-18H2,(H,26,30)(H,27,29)
• InChIKey: YEEHFHPGIIUKTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915341
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6384056
• LogD (pH = 7.4): 3.2628932
• Log P: 3.2810779
• 摩尔折射率: 119.9384 cm^3
• 极化性: 47.078625 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.37
• LOG S: -5.15
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7