1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-hydroxy-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 608872
• 分子式: C17H25FN2O2S
• 平均质量: 340.4560032
• 单一同位素质量: 340.16207727
• SMILES: C(=O)(N1CCN(Cc2ccc(F)cc2)CCC1)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)N1CCCN(CC1)Cc1ccc(cc1)F)O
• InChI: InChI=1S/C17H25FN2O2S/c1-23-12-7-16(21)17(22)20-9-2-8-19(10-11-20)13-14-3-5-15(18)6-4-14/h3-6,16,21H,2,7-13H2,1H3
• InChIKey: GFZOENRMMHUIFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-hydroxy-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-hydroxy-4-(methylsulfanyl)butan-1-one
• 别名: 1-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-4-(methylthio)-1-oxo-2-butanol

理论计算性质

JChem

• Acid pKa: 13.144404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10056305
• LogD (pH = 7.4): 1.3846755
• Log P: 1.5942627
• 摩尔折射率: 93.2886 cm^3
• 极化性: 35.935608 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.52
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6