1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 441341
• 分子式: C19H23F3N2O
• 平均质量: 352.3939296
• 单一同位素质量: 352.17624803
• SMILES: n1c(coc1C)CN1CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: Cc1occ(n1)CN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O/c1-14-23-18(13-25-14)12-24-9-3-5-16(11-24)8-7-15-4-2-6-17(10-15)19(20,21)22/h2,4,6,10,13,16H,3,5,7-9,11-12H2,1H3
• InChIKey: NWUHIZHXYFSYOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-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): 1.8718003
• LogD (pH = 7.4): 3.6090345
• Log P: 4.1771994
• 摩尔折射率: 91.1129 cm^3
• 极化性: 34.12489 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.96
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6