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

• ChemBase编号: 640836
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN(Cc1nccs1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CCCCC1)Cc1nccs1
• InChI: InChI=1S/C18H29N3O2S/c1-20(13-16-19-9-11-24-16)14-18(23)8-5-10-21(17(18)22)12-15-6-3-2-4-7-15/h9,11,15,23H,2-8,10,12-14H2,1H3
• InChIKey: YZCOXXKQUDRVAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-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): 0.28418863
• LogD (pH = 7.4): 1.708786
• Log P: 1.8828876
• 摩尔折射率: 96.1246 cm^3
• 极化性: 37.638126 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: 2.86
• LOG S: -2.14
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6