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

• ChemBase编号: 697469
• 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(CCn1cncc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCn1cncc1)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-28(15-16-29-13-11-26-19-29)24(31)17-23-25(32)27-12-14-30(23)18-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h2-11,13,19,23H,12,14-18H2,1H3,(H,27,32)
• InChIKey: HNPJOKCUEHKOOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.114841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.010218629
• LogD (pH = 7.4): 1.610553
• Log P: 1.7593485
• 摩尔折射率: 124.6568 cm^3
• 极化性: 49.32038 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 3.45
• LOG S: -2.46
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8