1-(4-hydroxybenzoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 753303
• 分子式: C19H18F3NO3
• 平均质量: 365.3463296
• 单一同位素质量: 365.1238781
• SMILES: C(c1cc(C2(CCN(C(=O)c3ccc(cc3)O)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H18F3NO3/c20-19(21,22)15-3-1-2-14(12-15)18(26)8-10-23(11-9-18)17(25)13-4-6-16(24)7-5-13/h1-7,12,24,26H,8-11H2
• InChIKey: DTOQCXUHFKGLAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxybenzoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(4-hydroxybenzoyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(4-hydroxybenzoyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 8.461997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.811352
• LogD (pH = 7.4): 2.7759564
• Log P: 2.811823
• 摩尔折射率: 91.1109 cm^3
• 极化性: 33.554768 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.98
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3