2-hydroxy-1-[4-(5-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 752480
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1c([nH]c2c1cc(cc2)C)C1CCN(C(=O)C(CCSC)O)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)C)O
• InChI: InChI=1S/C18H25N3O2S/c1-12-3-4-14-15(11-12)20-17(19-14)13-5-8-21(9-6-13)18(23)16(22)7-10-24-2/h3-4,11,13,16,22H,5-10H2,1-2H3,(H,19,20)
• InChIKey: HDRPTKMOXOJPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[4-(5-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 2-hydroxy-1-[4-(5-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one
• 别名: 1-[4-(5-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-4-(methylthio)-1-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 11.99384
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6004732
• LogD (pH = 7.4): 2.003337
• Log P: 2.0124547
• 摩尔折射率: 97.7327 cm^3
• 极化性: 38.97953 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