[1,4-bis({[3-(trifluoromethyl)phenyl]methyl})piperidin-4-yl]methanol

• ChemBase编号: 403714
• 分子式: C22H23F6NO
• 平均质量: 431.4145392
• 单一同位素质量: 431.16838368
• SMILES: C(c1cc(CC2(CCN(Cc3cc(C(F)(F)F)ccc3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccc(c1)C(F)(F)F)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23F6NO/c23-21(24,25)18-5-1-3-16(11-18)13-20(15-30)7-9-29(10-8-20)14-17-4-2-6-19(12-17)22(26,27)28/h1-6,11-12,30H,7-10,13-15H2
• InChIKey: MUNSVXBCZRWGQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0093029
• LogD (pH = 7.4): 4.763673
• Log P: 5.4053736
• 摩尔折射率: 104.1845 cm^3
• 极化性: 38.14839 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 5.4
• LOG S: -5.75
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5