1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 827423
• 分子式: C21H22FNO3
• 平均质量: 355.4026832
• 单一同位素质量: 355.15837179
• SMILES: N1(C(=O)COC)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C21H22FNO3/c1-26-14-20(24)23-11-5-8-17(13-23)21(25)16-9-10-18(19(22)12-16)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3
• InChIKey: LQAYHPHANQLGGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-methoxyethanone
• 别名: (2-fluoro-4-biphenylyl)[1-(methoxyacetyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.221437
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0161266
• LogD (pH = 7.4): 3.0161266
• Log P: 3.0161266
• 摩尔折射率: 98.1103 cm^3
• 极化性: 38.722202 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.34
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4