3-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 377156
• 分子式: C20H20F3NO2
• 平均质量: 363.3735096
• 单一同位素质量: 363.14461355
• SMILES: C(c1cc(C(=O)C2CN(Cc3cc(O)ccc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H20F3NO2/c21-20(22,23)17-7-2-5-15(11-17)19(26)16-6-3-9-24(13-16)12-14-4-1-8-18(25)10-14/h1-2,4-5,7-8,10-11,16,25H,3,6,9,12-13H2
• InChIKey: ZINILCAHPHYAPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 3-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenol
• 别名: [1-(3-hydroxybenzyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 9.428574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2690783
• LogD (pH = 7.4): 3.9755592
• Log P: 4.3076253
• 摩尔折射率: 94.6003 cm^3
• 极化性: 35.252354 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 4.48
• LOG S: -4.47
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4