1-(4-methyl-1,3-oxazole-5-carbonyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase编号: 409029
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(OC(C)C)ccc3)CCC2)c(nco1)C
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1ocnc1C)C
• InChI: InChI=1S/C20H24N2O4/c1-13(2)26-17-8-4-6-15(10-17)18(23)16-7-5-9-22(11-16)20(24)19-14(3)21-12-25-19/h4,6,8,10,12-13,16H,5,7,9,11H2,1-3H3
• InChIKey: JLNCESDAKWBJTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,3-oxazole-5-carbonyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC传统名: 3-(3-isopropoxybenzoyl)-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine
• 别名: (3-isopropoxyphenyl){1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.241558
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8634696
• LogD (pH = 7.4): 1.8634698
• Log P: 1.8634698
• 摩尔折射率: 97.7838 cm^3
• 极化性: 37.10938 Å^3
• 极化表面积: 72.64 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: 0
• Log P: 2.36
• LOG S: -3.55
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4