N-[3-(3-chlorophenyl)phenyl]-1-(5-methoxyfuran-2-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 413715
• 分子式: C24H23ClN2O4
• 平均质量: 438.90342
• 单一同位素质量: 438.13463491
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cc(c4cc(Cl)ccc4)ccc3)CC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C24H23ClN2O4/c1-30-22-9-8-21(31-22)24(29)27-12-10-16(11-13-27)23(28)26-20-7-3-5-18(15-20)17-4-2-6-19(25)14-17/h2-9,14-16H,10-13H2,1H3,(H,26,28)
• InChIKey: KYABISLEIWQPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-chlorophenyl)phenyl]-1-(5-methoxyfuran-2-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-chlorophenyl)phenyl]-1-(5-methoxyfuran-2-carbonyl)piperidine-4-carboxamide
• 别名: N-(3'-chloro-3-biphenylyl)-1-(5-methoxy-2-furoyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.886373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.021787
• LogD (pH = 7.4): 4.021787
• Log P: 4.021787
• 摩尔折射率: 119.6374 cm^3
• 极化性: 46.474094 Å^3
• 极化表面积: 71.78 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: 1
• Log P: 3.69
• LOG S: -6.94
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4