1-(cyclobutylmethyl)-3-hydroxy-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 584016
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN(Cc1nccs1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CCC1)Cc1nccs1
• InChI: InChI=1S/C16H25N3O2S/c1-18(11-14-17-7-9-22-14)12-16(21)6-3-8-19(15(16)20)10-13-4-2-5-13/h7,9,13,21H,2-6,8,10-12H2,1H3
• InChIKey: UWLJSHKSHCYSQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.442452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6049487
• LogD (pH = 7.4): 0.81964874
• Log P: 0.9937503
• 摩尔折射率: 86.9226 cm^3
• 极化性: 33.96596 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.56
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6