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

• ChemBase编号: 846260
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: COCCCNC(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H29N3O3/c1-29-15-5-12-24-22(27)16-21-23(28)25-13-14-26(21)17-18-8-10-20(11-9-18)19-6-3-2-4-7-19/h2-4,6-11,21H,5,12-17H2,1H3,(H,24,27)(H,25,28)
• InChIKey: LCERWDZPCZEFMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-(3-methoxypropyl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• 别名: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-(3-methoxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.155008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42562032
• LogD (pH = 7.4): 1.5641985
• Log P: 1.6417298
• 摩尔折射率: 113.7285 cm^3
• 极化性: 45.44382 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -2.31
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8