1-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(2-fluorophenoxy)piperidine

• ChemBase编号: 368075
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: C1(C(=O)N2CCC(Oc3c(F)cccc3)CC2)ON=C(C1)Cc1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccccc1)N1CCC(CC1)Oc1ccccc1F
• InChI: InChI=1S/C22H23FN2O3/c23-19-8-4-5-9-20(19)27-18-10-12-25(13-11-18)22(26)21-15-17(24-28-21)14-16-6-2-1-3-7-16/h1-9,18,21H,10-15H2
• InChIKey: FMSYJQKZZFLUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(2-fluorophenoxy)piperidine
• IUPAC传统名: 1-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(2-fluorophenoxy)piperidine
• 别名: 1-[(3-benzyl-4,5-dihydro-5-isoxazolyl)carbonyl]-4-(2-fluorophenoxy)piperidine

理论计算性质

JChem

• Acid pKa: 15.379405
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3880186
• LogD (pH = 7.4): 3.391618
• Log P: 3.3916643
• 摩尔折射率: 103.0071 cm^3
• 极化性: 39.8551 Å^3
• 极化表面积: 51.13 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: 4.23
• LOG S: -3.99
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 5