1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 554725
• 分子式: C20H33N3O2S
• 平均质量: 379.55992
• 单一同位素质量: 379.22934831
• SMILES: C1(=O)C(O)(CNCCc2nc(cs2)C)CCCN1CCC1CCCCC1
• Canonical SMILES: Cc1csc(n1)CCNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C20H33N3O2S/c1-16-14-26-18(22-16)8-11-21-15-20(25)10-5-12-23(19(20)24)13-9-17-6-3-2-4-7-17/h14,17,21,25H,2-13,15H2,1H3
• InChIKey: MHILBODTXDENOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.453352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.73862803
• LogD (pH = 7.4): 0.8164325
• Log P: 2.2348375
• 摩尔折射率: 104.7988 cm^3
• 极化性: 41.150257 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.83
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8