1-{1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl}-2-phenylethan-1-one

• ChemBase编号: 651273
• 分子式: C21H21F2NO3
• 平均质量: 373.3931464
• 单一同位素质量: 373.14894998
• SMILES: C(=O)(N1CC(C(=O)Cc2ccccc2)CCC1)c1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1CCCC(C1)C(=O)Cc1ccccc1)F
• InChI: InChI=1S/C21H21F2NO3/c22-21(23)27-19-11-5-4-10-17(19)20(26)24-12-6-9-16(14-24)18(25)13-15-7-2-1-3-8-15/h1-5,7-8,10-11,16,21H,6,9,12-14H2
• InChIKey: TYJDIERJMVSPAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl}-2-phenylethanone
• 别名: 1-{1-[2-(difluoromethoxy)benzoyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.395801
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4333086
• LogD (pH = 7.4): 4.4333086
• Log P: 4.4333086
• 摩尔折射率: 97.9028 cm^3
• 极化性: 36.953712 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: 2.7
• LOG S: -4.23
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6