N-[4-(furan-2-yl)phenyl]-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 678940
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCN(CC(=O)N2CCCC2)CC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)CC(=O)N1CCCC1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C21H26N4O3/c26-20(24-9-1-2-10-24)16-23-11-13-25(14-12-23)21(27)22-18-7-5-17(6-8-18)19-4-3-15-28-19/h3-8,15H,1-2,9-14,16H2,(H,22,27)
• InChIKey: CTDRZRWDHWWPMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.036941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9247453
• LogD (pH = 7.4): 1.3926755
• Log P: 1.4035447
• 摩尔折射率: 108.2095 cm^3
• 极化性: 42.007328 Å^3
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.21
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 4