3-methyl-3-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}piperidine

• ChemBase编号: 857943
• 分子式: C20H22F3N3O2
• 平均质量: 393.4027896
• 单一同位素质量: 393.16641162
• SMILES: c12c(noc2CCN(C(=O)C2(CNCCC2)C)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(C1(C)CCCNC1)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O2/c1-19(8-2-9-24-12-19)18(27)26-10-7-16-15(11-26)17(25-28-16)13-3-5-14(6-4-13)20(21,22)23/h3-6,24H,2,7-12H2,1H3
• InChIKey: TXZVUPWUHSCIBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}piperidine
• IUPAC传统名: 3-methyl-3-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}piperidine
• 别名: 5-[(3-methylpiperidin-3-yl)carbonyl]-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2384041
• LogD (pH = 7.4): 0.6569408
• Log P: 2.9636943
• 摩尔折射率: 99.1279 cm^3
• 极化性: 37.962273 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.49
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 2