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

• ChemBase编号: 365978
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4cc(ccc4)C)ccc3)CCC2)noc(c1)C
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)NC(=O)C1CCCN(C1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C24H25N3O3/c1-16-6-3-7-18(12-16)19-8-4-10-21(14-19)25-23(28)20-9-5-11-27(15-20)24(29)22-13-17(2)30-26-22/h3-4,6-8,10,12-14,20H,5,9,11,15H2,1-2H3,(H,25,28)
• InChIKey: RCJPIVAOTINDPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.834158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.045162
• LogD (pH = 7.4): 4.0451617
• Log P: 4.045162
• 摩尔折射率: 117.8321 cm^3
• 极化性: 44.734165 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 3.79
• LOG S: -6.54
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4