N-[4-(3-methoxyphenyl)phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 719477
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: c1(C(=O)N2CC(C(=O)Nc3ccc(c4cc(OC)ccc4)cc3)CCC2)noc(c1)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C24H25N3O4/c1-16-13-22(26-31-16)24(29)27-12-4-6-19(15-27)23(28)25-20-10-8-17(9-11-20)18-5-3-7-21(14-18)30-2/h3,5,7-11,13-14,19H,4,6,12,15H2,1-2H3,(H,25,28)
• InChIKey: KDFVZRQORJWRDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methoxyphenyl)phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-methoxyphenyl)phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide
• 别名: N-(3'-methoxy-4-biphenylyl)-1-[(5-methyl-3-isoxazolyl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.9221115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3740695
• LogD (pH = 7.4): 3.3740692
• Log P: 3.3740695
• 摩尔折射率: 119.2541 cm^3
• 极化性: 45.48679 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.78
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4