{3-[(2,4-difluorophenyl)methyl]-1-(thian-4-yl)piperidin-3-yl}methanol

• ChemBase编号: 374952
• 分子式: C18H25F2NOS
• 平均质量: 341.4590064
• 单一同位素质量: 341.16249187
• SMILES: N1(CC(Cc2c(cc(cc2)F)F)(CO)CCC1)C1CCSCC1
• Canonical SMILES: OCC1(CCCN(C1)C1CCSCC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H25F2NOS/c19-15-3-2-14(17(20)10-15)11-18(13-22)6-1-7-21(12-18)16-4-8-23-9-5-16/h2-3,10,16,22H,1,4-9,11-13H2
• InChIKey: VHNVRTFFEMGIGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-(thian-4-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-(thian-4-yl)piperidin-3-yl}methanol
• 别名: [3-(2,4-difluorobenzyl)-1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060297
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.010956998
• LogD (pH = 7.4): 1.5532244
• Log P: 3.2191749
• 摩尔折射率: 92.3564 cm^3
• 极化性: 35.430435 Å^3
• 极化表面积: 23.47 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: 1
• Log P: 2.56
• LOG S: -3.6
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4