{1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 573401
• 分子式: C21H27F3N2O3
• 平均质量: 412.4458896
• 单一同位素质量: 412.19737739
• SMILES: C1(C(=O)N2CCC(Cc3cc(C(F)(F)F)ccc3)(CC2)CO)ON=C(C1)C(C)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C1ON=C(C1)C(C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H27F3N2O3/c1-14(2)17-11-18(29-25-17)19(28)26-8-6-20(13-27,7-9-26)12-15-4-3-5-16(10-15)21(22,23)24/h3-5,10,14,18,27H,6-9,11-13H2,1-2H3
• InChIKey: KMQRDXZSEYVUAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: [1-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-[(3-isopropyl-4,5-dihydro-5-isoxazolyl)carbonyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.914485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.609751
• LogD (pH = 7.4): 3.6187003
• Log P: 3.6188157
• 摩尔折射率: 102.8961 cm^3
• 极化性: 38.927544 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.06
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4