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

• ChemBase编号: 336756
• 分子式: C24H27FN2O4
• 平均质量: 426.4805832
• 单一同位素质量: 426.19548557
• SMILES: C1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)ON=C(C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C24H27FN2O4/c1-29-22-6-2-4-17(13-22)12-20-14-23(31-26-20)24(28)27-11-3-5-18(15-27)16-30-21-9-7-19(25)8-10-21/h2,4,6-10,13,18,23H,3,5,11-12,14-16H2,1H3
• InChIKey: HKOAFLWBDPITQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenoxymethyl)-1-{3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidine
• IUPAC传统名: 3-(4-fluorophenoxymethyl)-1-{3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidine
• 别名: 3-[(4-fluorophenoxy)methyl]-1-{[3-(3-methoxybenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 15.3779745
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7324224
• LogD (pH = 7.4): 3.7361033
• Log P: 3.7361503
• 摩尔折射率: 114.1895 cm^3
• 极化性: 44.22545 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.97
• LOG S: -4.12
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 6