3-benzoyl-1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 621157
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: n1c(c(oc1c1ccc(cc1)C)C)CN1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1oc(c(n1)CN1CCCC(C1)C(=O)c1ccccc1)C
• InChI: InChI=1S/C24H26N2O2/c1-17-10-12-20(13-11-17)24-25-22(18(2)28-24)16-26-14-6-9-21(15-26)23(27)19-7-4-3-5-8-19/h3-5,7-8,10-13,21H,6,9,14-16H2,1-2H3
• InChIKey: PZVDGWVHPJLFMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzoyl-1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-benzoyl-1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: (1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.493855
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.800424
• LogD (pH = 7.4): 4.37644
• Log P: 4.659016
• 摩尔折射率: 122.1254 cm^3
• 极化性: 43.468742 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 4.63
• LOG S: -4.71
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5