4-(2-fluorophenoxy)-1-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidine

• ChemBase编号: 402331
• 分子式: C22H22F2N2O3
• 平均质量: 400.4184864
• 单一同位素质量: 400.15984901
• SMILES: C1(C(=O)N2CCC(Oc3c(F)cccc3)CC2)ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)C(=O)N1CCC(CC1)Oc1ccccc1F
• InChI: InChI=1S/C22H22F2N2O3/c23-16-7-5-15(6-8-16)13-17-14-21(29-25-17)22(27)26-11-9-18(10-12-26)28-20-4-2-1-3-19(20)24/h1-8,18,21H,9-14H2
• InChIKey: PWIFNXNNACHOQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenoxy)-1-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidine
• IUPAC传统名: 4-(2-fluorophenoxy)-1-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidine
• 别名: 1-{[3-(4-fluorobenzyl)-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): 3.5330904
• LogD (pH = 7.4): 3.53435
• Log P: 3.5343661
• 摩尔折射率: 103.2235 cm^3
• 极化性: 39.570583 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: 4.38
• LOG S: -4.36
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 5