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

• ChemBase编号: 838529
• 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(Cc1n(ccn1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nccn1C)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-28-14-12-26-23(28)18-29(2)24(31)16-22-25(32)27-13-15-30(22)17-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-12,14,22H,13,15-18H2,1-2H3,(H,27,32)
• InChIKey: ICDGWKJKWWHSOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.139628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0353897
• LogD (pH = 7.4): 1.6554499
• Log P: 1.7552673
• 摩尔折射率: 124.5074 cm^3
• 极化性: 49.236584 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.24
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7