1-[1-(4-fluoro-2-methylbenzoyl)piperidin-3-yl]-2-phenylethan-1-one

• ChemBase编号: 537173
• 分子式: C21H22FNO2
• 平均质量: 339.4032832
• 单一同位素质量: 339.16345717
• SMILES: C(=O)(N1CC(C(=O)Cc2ccccc2)CCC1)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C21H22FNO2/c1-15-12-18(22)9-10-19(15)21(25)23-11-5-8-17(14-23)20(24)13-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3
• InChIKey: UZXNBQUXILOXTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluoro-2-methylbenzoyl)piperidin-3-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[1-(4-fluoro-2-methylbenzoyl)piperidin-3-yl]-2-phenylethanone
• 别名: 1-[1-(4-fluoro-2-methylbenzoyl)-3-piperidinyl]-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.3958
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.320345
• LogD (pH = 7.4): 4.320345
• Log P: 4.320345
• 摩尔折射率: 96.6883 cm^3
• 极化性: 36.404453 Å^3
• 极化表面积: 37.38 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: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.18
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4