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

• ChemBase编号: 368959
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2occc2)CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC(C1)COc1ccccc1C)Cc1ccco1
• InChI: InChI=1S/C25H32N2O4/c1-19-6-2-3-9-22(19)31-18-20-7-4-14-27(17-20)24(29)11-13-25(12-10-23(28)26-25)16-21-8-5-15-30-21/h2-3,5-6,8-9,15,20H,4,7,10-14,16-18H2,1H3,(H,26,28)
• InChIKey: SUVNFAUPTOLSHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.854732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.560462
• LogD (pH = 7.4): 2.5604627
• Log P: 2.5604627
• 摩尔折射率: 118.5858 cm^3
• 极化性: 45.975716 Å^3
• 极化表面积: 71.78 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: 1
• Log P: 2.88
• LOG S: -3.59
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 8