5-{3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl}-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 635026
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: C(=O)(N1CCN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(c3ccccc3)cc2)CC1)c1occc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)C(=O)c1ccco1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H31N3O4/c33-26-12-14-29(30-26,21-22-8-10-24(11-9-22)23-5-2-1-3-6-23)15-13-27(34)31-16-18-32(19-17-31)28(35)25-7-4-20-36-25/h1-11,20H,12-19,21H2,(H,30,33)
• InChIKey: YVAXDVBAJLMCRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl}-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-{3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl}-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
• 别名: 5-(4-biphenylylmethyl)-5-{3-[4-(2-furoyl)-1-piperazinyl]-3-oxopropyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.275011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6967876
• LogD (pH = 7.4): 2.6967878
• Log P: 2.6967878
• 摩尔折射率: 136.8588 cm^3
• 极化性: 53.623936 Å^3
• 极化表面积: 82.86 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: 3.28
• LOG S: -4.16
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7