1-(cyclohexylmethyl)-3-hydroxy-3-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]piperidin-2-one

• ChemBase编号: 474302
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: c12nc(cn1CCS2)CNCC1(C(=O)N(CC2CCCCC2)CCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cn2c(n1)SCC2)CC1CCCCC1
• InChI: InChI=1S/C19H30N4O2S/c24-17-19(25,7-4-8-22(17)12-15-5-2-1-3-6-15)14-20-11-16-13-23-9-10-26-18(23)21-16/h13,15,20,25H,1-12,14H2
• InChIKey: UJVDLYGEMWWWNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-{[(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]methyl}-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12121246
• LogD (pH = 7.4): 1.4953887
• Log P: 1.8358151
• 摩尔折射率: 104.0902 cm^3
• 极化性: 40.76917 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.39
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6