1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-3-phenoxypropan-1-one

• ChemBase编号: 843998
• 分子式: C21H21F2NO3
• 平均质量: 373.3931464
• 单一同位素质量: 373.14894998
• SMILES: c1(C(=O)C2CN(C(=O)CCOc3ccccc3)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)CCOc1ccccc1)F
• InChI: InChI=1S/C21H21F2NO3/c22-16-8-9-19(23)18(13-16)21(26)15-5-4-11-24(14-15)20(25)10-12-27-17-6-2-1-3-7-17/h1-3,6-9,13,15H,4-5,10-12,14H2
• InChIKey: CRRBBAXRFMHDCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-3-phenoxypropan-1-one
• 别名: (2,5-difluorophenyl)[1-(3-phenoxypropanoyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.329661
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.439641
• LogD (pH = 7.4): 3.4396412
• Log P: 3.4396412
• 摩尔折射率: 97.3986 cm^3
• 极化性: 37.080383 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: 3.72
• LOG S: -4.2
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6