{3-[(4-fluorophenyl)methyl]-1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl}methanol

• ChemBase编号: 626964
• 分子式: C21H26FNOS
• 平均质量: 359.5006432
• 单一同位素质量: 359.17191368
• SMILES: N1(CC(Cc2ccc(F)cc2)(CO)CCC1)Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1CCCC(C1)(CO)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H26FNOS/c1-25-20-5-2-4-18(12-20)14-23-11-3-10-21(15-23,16-24)13-17-6-8-19(22)9-7-17/h2,4-9,12,24H,3,10-11,13-16H2,1H3
• InChIKey: QEDSCXSEMFPIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl}methanol
• 别名: {3-(4-fluorobenzyl)-1-[3-(methylthio)benzyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060436
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.623029
• LogD (pH = 7.4): 3.354352
• Log P: 4.576503
• 摩尔折射率: 105.0584 cm^3
• 极化性: 40.528275 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.34
• LOG S: -4.09
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5