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

• ChemBase编号: 662142
• 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(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H20F3NO3/c1-27-17-7-2-4-14(12-17)18(25)24-10-8-19(26,9-11-24)15-5-3-6-16(13-15)20(21,22)23/h2-7,12-13,26H,8-11H2,1H3
• InChIKey: YWAKMKWQKSQVTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9577167
• LogD (pH = 7.4): 2.9577167
• Log P: 2.957717
• 摩尔折射率: 95.5932 cm^3
• 极化性: 35.441376 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.45
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4