methyl 4-(2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamido)butanoate

• ChemBase编号: 434279
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC(=O)OC)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: COC(=O)CCCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H29N3O4/c1-31-23(29)8-5-13-25-22(28)16-21-24(30)26-14-15-27(21)17-18-9-11-20(12-10-18)19-6-3-2-4-7-19/h2-4,6-7,9-12,21H,5,8,13-17H2,1H3,(H,25,28)(H,26,30)
• InChIKey: RUNBKRLZUFEYDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamido)butanoate
• IUPAC传统名: methyl 4-(2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamido)butanoate
• 别名: methyl 4-({[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]acetyl}amino)butanoate

理论计算性质

JChem

• Acid pKa: 14.072936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5621874
• LogD (pH = 7.4): 1.7007635
• Log P: 1.7782968
• 摩尔折射率: 118.1277 cm^3
• 极化性: 47.34568 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 3.63
• LOG S: -3.06
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9