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

• ChemBase编号: 830125
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1[nH]cc(n1)C)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-18-15-27-23(28-18)17-29(2)24(31)14-22-25(32)26-12-13-30(22)16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,15,22H,12-14,16-17H2,1-2H3,(H,26,32)(H,27,28)
• InChIKey: VWOFJKZHMGHXNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.724121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21124038
• LogD (pH = 7.4): 1.5608824
• Log P: 1.6629614
• 摩尔折射率: 124.2022 cm^3
• 极化性: 49.241573 Å^3
• 极化表面积: 81.33 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: 2.99
• LOG S: -2.41
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7