4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 624928
• 分子式: C24H25F3N2O3
• 平均质量: 446.4621096
• 单一同位素质量: 446.18172733
• SMILES: n1c(cc(o1)CC1(CCN(Cc2ccc(C(F)(F)F)cc2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H25F3N2O3/c1-31-20-4-2-3-18(13-20)22-14-21(32-28-22)15-23(30)9-11-29(12-10-23)16-17-5-7-19(8-6-17)24(25,26)27/h2-8,13-14,30H,9-12,15-16H2,1H3
• InChIKey: VJEVBFQVGQXZHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-[4-(trifluoromethyl)benzyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4918574
• LogD (pH = 7.4): 3.2581491
• Log P: 3.9787033
• 摩尔折射率: 116.2132 cm^3
• 极化性: 44.55874 Å^3
• 极化表面积: 58.73 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: 1
• Log P: 3.92
• LOG S: -5.85
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5