5-(furan-2-ylmethyl)-5-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]pyrrolidin-2-one

• ChemBase编号: 314966
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2occc2)CCC(CC1)c1ccccc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(CC1)c1ccccc1)Cc1ccco1
• InChI: InChI=1S/C23H28N2O3/c26-21-8-12-23(24-21,17-20-7-4-16-28-20)13-9-22(27)25-14-10-19(11-15-25)18-5-2-1-3-6-18/h1-7,16,19H,8-15,17H2,(H,24,26)
• InChIKey: QRZRYYTXCLEMFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-2-ylmethyl)-5-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]pyrrolidin-2-one
• IUPAC传统名: 5-(furan-2-ylmethyl)-5-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]pyrrolidin-2-one
• 别名: 5-(2-furylmethyl)-5-[3-oxo-3-(4-phenyl-1-piperidinyl)propyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.901808
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1638615
• LogD (pH = 7.4): 2.1638618
• Log P: 2.163862
• 摩尔折射率: 107.6268 cm^3
• 极化性: 41.684586 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.17
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6