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

• ChemBase编号: 433141
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(OC(C)C)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C21H26N2O4/c1-13(2)26-18-9-5-7-16(11-18)20(24)17-8-6-10-23(12-17)21(25)19-14(3)22-27-15(19)4/h5,7,9,11,13,17H,6,8,10,12H2,1-4H3
• InChIKey: DBBMBXRPSFZEQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.242472
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5656748
• LogD (pH = 7.4): 2.5656838
• Log P: 2.565684
• 摩尔折射率: 103.7886 cm^3
• 极化性: 38.867134 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: 3.05
• LOG S: -4.24
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4