(3-benzyl-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 455445
• 分子式: C21H24F3NO2
• 平均质量: 379.4159696
• 单一同位素质量: 379.17591367
• SMILES: C(Oc1ccc(CN2CC(Cc3ccccc3)(CO)CCC2)cc1)(F)(F)F
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)OC(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C21H24F3NO2/c22-21(23,24)27-19-9-7-18(8-10-19)14-25-12-4-11-20(15-25,16-26)13-17-5-2-1-3-6-17/h1-3,5-10,26H,4,11-16H2
• InChIKey: LLPVVEBKMYZRMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-benzyl-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (3-benzyl-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-3-yl)methanol
• 别名: {3-benzyl-1-[4-(trifluoromethoxy)benzyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1843257
• LogD (pH = 7.4): 3.8775754
• Log P: 5.2366953
• 摩尔折射率: 95.1534 cm^3
• 极化性: 37.653923 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.67
• LOG S: -4.06
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6