4,4-difluoro-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine

• ChemBase编号: 718669
• 分子式: C10H12F2N2OS
• 平均质量: 246.2768864
• 单一同位素质量: 246.06384045
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(CC1)(F)F
• Canonical SMILES: O=C(c1csc(n1)C)N1CCC(CC1)(F)F
• InChI: InChI=1S/C10H12F2N2OS/c1-7-13-8(6-16-7)9(15)14-4-2-10(11,12)3-5-14/h6H,2-5H2,1H3
• InChIKey: XBTFCAZOQYQZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• IUPAC传统名: 4,4-difluoro-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• 别名: 4,4-difluoro-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5086671
• LogD (pH = 7.4): 1.5086701
• Log P: 1.5086701
• 摩尔折射率: 55.8095 cm^3
• 极化性: 20.878206 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.1
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1