2-hydroxy-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 382962
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)N1CCCN(CC1)c1ccncc1C)O
• InChI: InChI=1S/C16H25N3O2S/c1-13-12-17-6-4-14(13)18-7-3-8-19(10-9-18)16(21)15(20)5-11-22-2/h4,6,12,15,20H,3,5,7-11H2,1-2H3
• InChIKey: BHXFTQVTNODDRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 2-hydroxy-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-4-(methylsulfanyl)butan-1-one
• 别名: 1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-4-(methylthio)-1-oxo-2-butanol

理论计算性质

JChem

• Acid pKa: 13.1444435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07050882
• LogD (pH = 7.4): -0.010309942
• Log P: 0.9139569
• 摩尔折射率: 91.8424 cm^3
• 极化性: 34.91135 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.81
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5