1-[1-(2-fluoro-6-methoxybenzoyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase编号: 724396
• 分子式: C21H22FNO3
• 平均质量: 355.4026832
• 单一同位素质量: 355.15837179
• SMILES: C(=O)(c1c(F)cccc1OC)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)F
• InChI: InChI=1S/C21H22FNO3/c1-15(24)21(16-7-4-3-5-8-16)11-13-23(14-12-21)20(25)19-17(22)9-6-10-18(19)26-2/h3-10H,11-14H2,1-2H3
• InChIKey: CGEGBYLSZUDELM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluoro-6-methoxybenzoyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-(2-fluoro-6-methoxybenzoyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-[1-(2-fluoro-6-methoxybenzoyl)-4-phenyl-4-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3488233
• LogD (pH = 7.4): 3.3488233
• Log P: 3.3488233
• 摩尔折射率: 98.1384 cm^3
• 极化性: 37.174065 Å^3
• 极化表面积: 46.61 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: 0
• Log P: 2.31
• LOG S: -3.76
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4