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

• ChemBase编号: 569879
• 分子式: C20H20F3NO3
• 平均质量: 379.3729096
• 单一同位素质量: 379.13952817
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)c1cc(c(cc1)C)O
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H20F3NO3/c1-13-5-6-14(11-17(13)25)18(26)24-9-7-19(27,8-10-24)15-3-2-4-16(12-15)20(21,22)23/h2-6,11-12,25,27H,7-10H2,1H3
• InChIKey: VNFDORCWUZMFRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.197833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3251574
• LogD (pH = 7.4): 3.3184233
• Log P: 3.3252442
• 摩尔折射率: 96.1521 cm^3
• 极化性: 35.3036 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: 2.46
• LOG S: -3.49
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3