1-[1-(2,3-difluoro-4-methoxybenzoyl)piperidin-3-yl]-2-phenylethan-1-one

• ChemBase编号: 778999
• 分子式: C21H21F2NO3
• 平均质量: 373.3931464
• 单一同位素质量: 373.14894998
• SMILES: c1(C(=O)N2CC(C(=O)Cc3ccccc3)CCC2)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C21H21F2NO3/c1-27-18-10-9-16(19(22)20(18)23)21(26)24-11-5-8-15(13-24)17(25)12-14-6-3-2-4-7-14/h2-4,6-7,9-10,15H,5,8,11-13H2,1H3
• InChIKey: NJBLJSFVKVUTGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-difluoro-4-methoxybenzoyl)piperidin-3-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[1-(2,3-difluoro-4-methoxybenzoyl)piperidin-3-yl]-2-phenylethanone
• 别名: 1-[1-(2,3-difluoro-4-methoxybenzoyl)-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): 3.7919543
• LogD (pH = 7.4): 3.7919543
• Log P: 3.7919543
• 摩尔折射率: 98.3267 cm^3
• 极化性: 36.885845 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.12
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5