5-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]-2,1,3-benzoxadiazole

• ChemBase编号: 470273
• 分子式: C23H26F3N5O
• 平均质量: 445.4806496
• 单一同位素质量: 445.20894514
• SMILES: c12c(non1)ccc(c2)CN1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1ccc2c(c1)non2)(F)F
• InChI: InChI=1S/C23H26F3N5O/c24-23(25,26)18-3-1-4-19(14-18)30-9-11-31(12-10-30)20-5-2-8-29(16-20)15-17-6-7-21-22(13-17)28-32-27-21/h1,3-4,6-7,13-14,20H,2,5,8-12,15-16H2
• InChIKey: CPMNBWAOYAQANL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]-2,1,3-benzoxadiazole
• IUPAC传统名: 5-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]-2,1,3-benzoxadiazole
• 别名: 5-[(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)methyl]-2,1,3-benzoxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1463765
• LogD (pH = 7.4): 2.9144669
• Log P: 4.3649626
• 摩尔折射率: 118.4301 cm^3
• 极化性: 44.667583 Å^3
• 极化表面积: 48.64 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: 5
• 质子供体: 0
• Log P: 4.56
• LOG S: -3.6
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 4