1-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 440955
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N1CCC(N2CCCC2)CC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc(cc1)F)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C20H24FN3O3/c21-15-3-5-17(6-4-15)26-14-19-22-18(13-27-19)20(25)24-11-7-16(8-12-24)23-9-1-2-10-23/h3-6,13,16H,1-2,7-12,14H2
• InChIKey: LAZUCVWSMHOVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-[2-(4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(pyrrolidin-1-yl)piperidine
• 别名: 1-({2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 摩尔折射率: 98.8785 cm^3
• 极化性: 37.61757 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.590409
• LogD (pH = 7.4): -0.37126037
• Log P: 1.8142538

Provided by Chembridge

• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.87