N-[4-(2-fluorophenoxy)phenyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-2-carboxamide

• ChemBase编号: 319737
• 分子式: C23H22FN3O4
• 平均质量: 423.4368832
• 单一同位素质量: 423.15943442
• SMILES: c1(C(=O)N2C(C(=O)Nc3ccc(Oc4c(F)cccc4)cc3)CCCC2)c(nco1)C
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1ocnc1C)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C23H22FN3O4/c1-15-21(30-14-25-15)23(29)27-13-5-4-7-19(27)22(28)26-16-9-11-17(12-10-16)31-20-8-3-2-6-18(20)24/h2-3,6,8-12,14,19H,4-5,7,13H2,1H3,(H,26,28)
• InChIKey: MUDCFFRHSNVEJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-2-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Log P: 2.8820977
• 摩尔折射率: 112.8146 cm^3
• 极化性: 42.081394 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.644527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8820975
• LogD (pH = 7.4): 2.8820975

Provided by Chembridge

• Log P: 3.41
• LOG S: -5.23
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1