N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 384511
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C26H29N3O3/c1-19-8-13-23(32-19)18-28(2)25(30)16-24-26(31)27-14-15-29(24)17-20-9-11-22(12-10-20)21-6-4-3-5-7-21/h3-13,24H,14-18H2,1-2H3,(H,27,31)
• InChIKey: BGBMLHVSPZVTMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-methyl-N-[(5-methylfuran-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-[(5-methyl-2-furyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.844407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6563685
• LogD (pH = 7.4): 2.7652078
• Log P: 2.8367026
• 摩尔折射率: 124.8695 cm^3
• 极化性: 49.290825 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 4.57
• LOG S: -2.43
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7