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

• ChemBase编号: 561093
• 分子式: C21H21F2NO2
• 平均质量: 357.3937464
• 单一同位素质量: 357.15403536
• SMILES: c1(C(=O)N2CC(C(=O)Cc3ccccc3)CCC2)c(c(c(cc1)C)F)F
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccc(c(c1F)F)C)Cc1ccccc1
• InChI: InChI=1S/C21H21F2NO2/c1-14-9-10-17(20(23)19(14)22)21(26)24-11-5-8-16(13-24)18(25)12-15-6-3-2-4-7-15/h2-4,6-7,9-10,16H,5,8,11-13H2,1H3
• InChIKey: IDKVAOZPUPAABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]-2-phenylethanone
• 别名: 1-[1-(2,3-difluoro-4-methylbenzoyl)-3-piperidinyl]-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.395801
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.463047
• LogD (pH = 7.4): 4.463047
• Log P: 4.463047
• 摩尔折射率: 96.9047 cm^3
• 极化性: 36.100418 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.94
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4