5-(furan-2-ylmethyl)-5-{3-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase编号: 612959
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2occc2)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C25H32N2O5/c1-30-20-6-8-21(9-7-20)32-18-19-4-2-14-27(17-19)24(29)11-13-25(12-10-23(28)26-25)16-22-5-3-15-31-22/h3,5-9,15,19H,2,4,10-14,16-18H2,1H3,(H,26,28)
• InChIKey: VCNLPQOCVUPGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-2-ylmethyl)-5-{3-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC传统名: 5-(furan-2-ylmethyl)-5-{3-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• 别名: 5-(2-furylmethyl)-5-(3-{3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}-3-oxopropyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.857538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8893694
• LogD (pH = 7.4): 1.8893701
• Log P: 1.8893702
• 摩尔折射率: 120.0078 cm^3
• 极化性: 46.741535 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.96
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 8