2-(methoxymethyl)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine

• ChemBase编号: 452533
• 分子式: C19H23F3N2O2
• 平均质量: 368.3933296
• 单一同位素质量: 368.17116265
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O2/c1-13-17(11-24-9-4-3-8-16(24)12-25-2)23-18(26-13)14-6-5-7-15(10-14)19(20,21)22/h5-7,10,16H,3-4,8-9,11-12H2,1-2H3
• InChIKey: XYHSXYRWTIPEBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5238543
• LogD (pH = 7.4): 3.2754796
• Log P: 3.9033437
• 摩尔折射率: 103.8686 cm^3
• 极化性: 35.582905 Å^3
• 极化表面积: 38.5 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: 0
• Log P: 4.06
• LOG S: -4.15
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4