1-(dimethyl-1,3-oxazole-4-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 431047
• 分子式: C20H23F3N2O2
• 平均质量: 380.4040296
• 单一同位素质量: 380.17116265
• SMILES: c1(C(=O)N2CC(CCc3cc(C(F)(F)F)ccc3)CCC2)nc(oc1C)C
• Canonical SMILES: Cc1oc(c(n1)C(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H23F3N2O2/c1-13-18(24-14(2)27-13)19(26)25-10-4-6-16(12-25)9-8-15-5-3-7-17(11-15)20(21,22)23/h3,5,7,11,16H,4,6,8-10,12H2,1-2H3
• InChIKey: ALGNTFCZRLGFLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-oxazole-4-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(dimethyl-1,3-oxazole-4-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0377345
• LogD (pH = 7.4): 4.0377345
• Log P: 4.037735
• 摩尔折射率: 96.7419 cm^3
• 极化性: 35.463673 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.12
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5