1-{1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 681385
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(C(=O)N2CCC(N3C(=O)CCC3)CC2)oc(cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)N1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C21H24N2O4/c1-26-17-5-2-4-15(14-17)18-7-8-19(27-18)21(25)22-12-9-16(10-13-22)23-11-3-6-20(23)24/h2,4-5,7-8,14,16H,3,6,9-13H2,1H3
• InChIKey: DWFWJKNKPCCQOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[5-(3-methoxyphenyl)-2-furoyl]piperidin-4-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): 1.2217433
• LogD (pH = 7.4): 1.2217436
• Log P: 1.2217436
• 摩尔折射率: 101.4152 cm^3
• 极化性: 39.828587 Å^3
• 极化表面积: 62.99 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: 0
• Log P: 1.95
• LOG S: -3.55
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4