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

• ChemBase编号: 733208
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc[nH]1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCc1ncc[nH]1
• InChI: InChI=1S/C23H25N5O2/c29-22(27-15-21-24-10-11-25-21)14-20-23(30)26-12-13-28(20)16-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-11,20H,12-16H2,(H,24,25)(H,26,30)(H,27,29)
• InChIKey: QIAYAOJQZZTWJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.56044
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5491249
• LogD (pH = 7.4): 1.2040213
• Log P: 1.3079151
• 摩尔折射率: 114.714 cm^3
• 极化性: 45.630356 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 0.63
• LOG S: -2.68
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7