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

• ChemBase编号: 482361
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n(ccn1)CC)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CCn1ccnc1CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-2-29-14-12-26-23(29)17-28-24(31)16-22-25(32)27-13-15-30(22)18-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-12,14,22H,2,13,15-18H2,1H3,(H,27,32)(H,28,31)
• InChIKey: KAEZPCHOJLTKSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.534375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13128102
• LogD (pH = 7.4): 1.7933758
• Log P: 1.8883991
• 摩尔折射率: 124.3593 cm^3
• 极化性: 49.236374 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.08
• LOG S: -3.11
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7