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

• ChemBase编号: 528862
• 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)c(nco1)C
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)NC(=O)C1CCCN(C1)C(=O)c1ocnc1C
• InChI: InChI=1S/C24H25N3O3/c1-16-6-3-7-18(12-16)19-8-4-10-21(13-19)26-23(28)20-9-5-11-27(14-20)24(29)22-17(2)25-15-30-22/h3-4,6-8,10,12-13,15,20H,5,9,11,14H2,1-2H3,(H,26,28)
• InChIKey: ZYKNHIFXGDEZJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,3-oxazole-5-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(4-methyl-1,3-oxazole-5-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-[(4-methyl-1,3-oxazol-5-yl)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): 3.0884676
• LogD (pH = 7.4): 3.0884676
• Log P: 3.0884676
• 摩尔折射率: 116.7908 cm^3
• 极化性: 44.730473 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: 3.37
• LOG S: -6.25
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4