1-[1-(2,6-difluoro-3-methylbenzoyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 776226
• 分子式: C22H23F2NO2
• 平均质量: 371.4203264
• 单一同位素质量: 371.16968542
• SMILES: c1(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)c(c(ccc1F)C)F
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1c(F)ccc(c1F)C)CCc1ccccc1
• InChI: InChI=1S/C22H23F2NO2/c1-15-9-11-18(23)20(21(15)24)22(27)25-13-5-8-17(14-25)19(26)12-10-16-6-3-2-4-7-16/h2-4,6-7,9,11,17H,5,8,10,12-14H2,1H3
• InChIKey: FGYCZOAMBSRAIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.659168
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9076157
• LogD (pH = 7.4): 4.9076157
• Log P: 4.9076157
• 摩尔折射率: 101.5057 cm^3
• 极化性: 37.938114 Å^3
• 极化表面积: 37.38 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: 2
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.77
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5