1-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 501704
• 分子式: C18H18F2N2O2S
• 平均质量: 364.4095264
• 单一同位素质量: 364.10570527
• SMILES: C(=O)(N1CCC(C(=O)c2cc(c(cc2)F)F)CC1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCC(CC1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H18F2N2O2S/c1-11-21-14(10-25-11)9-17(23)22-6-4-12(5-7-22)18(24)13-2-3-15(19)16(20)8-13/h2-3,8,10,12H,4-7,9H2,1H3
• InChIKey: WXPYWGUHOXTRNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: (3,4-difluorophenyl){1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.156116
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5305078
• LogD (pH = 7.4): 2.531848
• Log P: 2.5318651
• 摩尔折射率: 90.8901 cm^3
• 极化性: 34.187435 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.8
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4