1-[5-(4-methoxyphenyl)furan-2-carbonyl]-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 496435
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(C(=O)N2CC(C(=O)N3CCCC3)CCC2)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H26N2O4/c1-27-18-8-6-16(7-9-18)19-10-11-20(28-19)22(26)24-14-4-5-17(15-24)21(25)23-12-2-3-13-23/h6-11,17H,2-5,12-15H2,1H3
• InChIKey: BDUSLODLMACAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-methoxyphenyl)furan-2-carbonyl]-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-[5-(4-methoxyphenyl)furan-2-carbonyl]-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-[5-(4-methoxyphenyl)-2-furoyl]-3-(pyrrolidin-1-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.016265
• LogD (pH = 7.4): 2.0162652
• Log P: 2.0162652
• 摩尔折射率: 106.1821 cm^3
• 极化性: 41.665874 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: 2.62
• LOG S: -4.23
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4