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

• ChemBase编号: 790828
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1occc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCCc1ccco1
• InChI: InChI=1S/C25H27N3O3/c29-24(26-13-12-22-7-4-16-31-22)17-23-25(30)27-14-15-28(23)18-19-8-10-21(11-9-19)20-5-2-1-3-6-20/h1-11,16,23H,12-15,17-18H2,(H,26,29)(H,27,30)
• InChIKey: NRJJRDZXDDOLGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.809194
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2573154
• LogD (pH = 7.4): 2.395881
• Log P: 2.4734251
• 摩尔折射率: 119.6885 cm^3
• 极化性: 47.525402 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 4.06
• LOG S: -3.11
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 8