2-{[(4-fluorophenyl)methyl][3-(methylsulfanyl)propyl]amino}butan-1-ol

• ChemBase编号: 477473
• 分子式: C15H24FNOS
• 平均质量: 285.4205632
• 单一同位素质量: 285.15626361
• SMILES: N(Cc1ccc(F)cc1)(C(CO)CC)CCCSC
• Canonical SMILES: CSCCCN(C(CO)CC)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H24FNOS/c1-3-15(12-18)17(9-4-10-19-2)11-13-5-7-14(16)8-6-13/h5-8,15,18H,3-4,9-12H2,1-2H3
• InChIKey: OAZHRXRFBLJKQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-fluorophenyl)methyl][3-(methylsulfanyl)propyl]amino}butan-1-ol
• IUPAC传统名: 2-{[(4-fluorophenyl)methyl][3-(methylsulfanyl)propyl]amino}butan-1-ol
• 别名: 2-{(4-fluorobenzyl)[3-(methylthio)propyl]amino}butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.112584
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.0011167625
• LogD (pH = 7.4): 1.4449316
• Log P: 3.3145761
• 摩尔折射率: 81.8895 cm^3
• 极化性: 31.75274 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.41
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 9