1-[1-(3-fluoro-4-methylbenzoyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase编号: 795024
• 分子式: C21H22FNO2
• 平均质量: 339.4032832
• 单一同位素质量: 339.16345717
• SMILES: C(=O)(N1CCC(CC1)(C(=O)C)c1ccccc1)c1cc(c(cc1)C)F
• Canonical SMILES: CC(=O)C1(CCN(CC1)C(=O)c1ccc(c(c1)F)C)c1ccccc1
• InChI: InChI=1S/C21H22FNO2/c1-15-8-9-17(14-19(15)22)20(25)23-12-10-21(11-13-23,16(2)24)18-6-4-3-5-7-18/h3-9,14H,10-13H2,1-2H3
• InChIKey: CSBRYKYRWOMLFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-fluoro-4-methylbenzoyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-(3-fluoro-4-methylbenzoyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-[1-(3-fluoro-4-methylbenzoyl)-4-phenyl-4-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.019916
• LogD (pH = 7.4): 4.019916
• Log P: 4.019916
• 摩尔折射率: 96.7164 cm^3
• 极化性: 36.40455 Å^3
• 极化表面积: 37.38 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: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3