2-hydroxy-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 751916
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)C(CCSC)O)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C)O
• InChI: InChI=1S/C18H25N3O2S/c1-12-4-3-5-14-16(12)20-17(19-14)13-6-9-21(10-7-13)18(23)15(22)8-11-24-2/h3-5,13,15,22H,6-11H2,1-2H3,(H,19,20)
• InChIKey: SJRXEYPQHMTVDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 2-hydroxy-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one
• 别名: 1-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-4-(methylthio)-1-oxo-2-butanol

理论计算性质

JChem

• Acid pKa: 12.211303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6570084
• LogD (pH = 7.4): 2.0052314
• Log P: 2.0124547
• 摩尔折射率: 97.7327 cm^3
• 极化性: 38.98123 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.58
• LOG S: -3.94
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5