1-{1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 413469
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(C(=O)N2CC(N3C(=O)CCC3)CCC2)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1C(=O)N1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C22H26N2O4/c1-16-6-8-18(9-7-16)28-15-20-19(10-13-27-20)22(26)23-11-2-4-17(14-23)24-12-3-5-21(24)25/h6-10,13,17H,2-5,11-12,14-15H2,1H3
• InChIKey: DLEQMGCIEXTLPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[2-(4-methylphenoxymethyl)furan-3-carbonyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-(1-{2-[(4-methylphenoxy)methyl]-3-furoyl}piperidin-3-yl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3498144
• LogD (pH = 7.4): 2.3498144
• Log P: 2.3498144
• 摩尔折射率: 105.8345 cm^3
• 极化性: 40.246506 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.71
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5