3-(2,5-difluorobenzoyl)-1-(thian-4-yl)piperidine

• ChemBase编号: 833582
• 分子式: C17H21F2NOS
• 平均质量: 325.4165464
• 单一同位素质量: 325.13119174
• SMILES: c1(C(=O)C2CN(C3CCSCC3)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C1CCSCC1)F
• InChI: InChI=1S/C17H21F2NOS/c18-13-3-4-16(19)15(10-13)17(21)12-2-1-7-20(11-12)14-5-8-22-9-6-14/h3-4,10,12,14H,1-2,5-9,11H2
• InChIKey: OEAXJKOGBOSWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-1-(thian-4-yl)piperidine
• IUPAC传统名: 3-(2,5-difluorobenzoyl)-1-(thian-4-yl)piperidine
• 别名: (2,5-difluorophenyl)[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.430537
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.588756
• LogD (pH = 7.4): 2.3602016
• Log P: 3.3114908
• 摩尔折射率: 86.919 cm^3
• 极化性: 33.109688 Å^3
• 极化表面积: 20.31 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: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.59
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3