2-hydroxy-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 693324
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)C(CCSC)O)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCC(CC1)c1nccn1C)O
• InChI: InChI=1S/C14H23N3O2S/c1-16-9-6-15-13(16)11-3-7-17(8-4-11)14(19)12(18)5-10-20-2/h6,9,11-12,18H,3-5,7-8,10H2,1-2H3
• InChIKey: RWBLCROTDXJXOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 2-hydroxy-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one
• 别名: 1-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-4-(methylthio)-1-oxo-2-butanol

理论计算性质

JChem

• Acid pKa: 13.1447735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3779088
• LogD (pH = 7.4): 0.2853471
• Log P: 0.31798133
• 摩尔折射率: 81.6325 cm^3
• 极化性: 31.494644 Å^3
• 极化表面积: 58.36 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: 0.47
• LOG S: -1.77
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5