1-[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-2-phenylethan-1-one

• ChemBase编号: 361100
• 分子式: C20H19ClFNO2
• 平均质量: 359.8217632
• 单一同位素质量: 359.10883475
• SMILES: C(=O)(c1c(cc(cc1)F)Cl)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C20H19ClFNO2/c21-18-12-16(22)8-9-17(18)20(25)23-10-4-7-15(13-23)19(24)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,15H,4,7,10-11,13H2
• InChIKey: ZRQBXVUSTMYUGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-2-phenylethanone
• 别名: 1-[1-(2-chloro-4-fluorobenzoyl)-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): 4.4109683
• LogD (pH = 7.4): 4.4109683
• Log P: 4.4109683
• 摩尔折射率: 96.4519 cm^3
• 极化性: 36.554962 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: 3.13
• LOG S: -4.5
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4