3-(2,5-difluorobenzoyl)-1-(dimethyl-1,3-thiazole-5-carbonyl)piperidine

• ChemBase编号: 604915
• 分子式: C18H18F2N2O2S
• 平均质量: 364.4095264
• 单一同位素质量: 364.10570527
• SMILES: c1(C(=O)N2CC(C(=O)c3c(ccc(c3)F)F)CCC2)c(nc(s1)C)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)c1sc(nc1C)C)F
• InChI: InChI=1S/C18H18F2N2O2S/c1-10-17(25-11(2)21-10)18(24)22-7-3-4-12(9-22)16(23)14-8-13(19)5-6-15(14)20/h5-6,8,12H,3-4,7,9H2,1-2H3
• InChIKey: CNNPUZXPRBCDRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-1-(dimethyl-1,3-thiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(2,5-difluorobenzoyl)-1-(dimethyl-1,3-thiazole-5-carbonyl)piperidine
• 别名: (2,5-difluorophenyl){1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.324846
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5854769
• LogD (pH = 7.4): 2.5855653
• Log P: 2.5855663
• 摩尔折射率: 91.4323 cm^3
• 极化性: 33.93057 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.07
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3