1-[1-(2-fluoro-6-methoxybenzoyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 489455
• 分子式: C22H24FNO3
• 平均质量: 369.4292632
• 单一同位素质量: 369.17402185
• SMILES: C(=O)(N1CC(C(=O)CCc2ccccc2)CCC1)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)N1CCCC(C1)C(=O)CCc1ccccc1)F
• InChI: InChI=1S/C22H24FNO3/c1-27-20-11-5-10-18(23)21(20)22(26)24-14-6-9-17(15-24)19(25)13-12-16-7-3-2-4-8-16/h2-5,7-8,10-11,17H,6,9,12-15H2,1H3
• InChIKey: FVPVKADJGBWXES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluoro-6-methoxybenzoyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-(2-fluoro-6-methoxybenzoyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-[1-(2-fluoro-6-methoxybenzoyl)-3-piperidinyl]-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.656754
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.093821
• LogD (pH = 7.4): 4.093821
• Log P: 4.093821
• 摩尔折射率: 102.7113 cm^3
• 极化性: 39.0132 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.93
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6