2-[1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 573796
• 分子式: C24H23F3N4O
• 平均质量: 440.4608296
• 单一同位素质量: 440.18239604
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)c1nc2c([nH]1)cccc2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H23F3N4O/c1-15-21(30-23(32-15)17-5-4-6-18(13-17)24(25,26)27)14-31-11-9-16(10-12-31)22-28-19-7-2-3-8-20(19)29-22/h2-8,13,16H,9-12,14H2,1H3,(H,28,29)
• InChIKey: NFSPLSZEOIAUMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
• 别名: 2-[1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.38511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7719216
• LogD (pH = 7.4): 3.9365957
• Log P: 4.719211
• 摩尔折射率: 126.1603 cm^3
• 极化性: 44.939205 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -7.05
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4