(3S,4R)-4-(hydroxymethyl)-1-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 853562
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(n2c(nc1c1ccc(cc1)C)scc2)CN1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1c(nc2n1ccs2)c1ccc(cc1)C
• InChI: InChI=1S/C19H23N3O2S/c1-13-2-4-14(5-3-13)18-16(22-8-9-25-19(22)20-18)10-21-7-6-15(12-23)17(24)11-21/h2-5,8-9,15,17,23-24H,6-7,10-12H2,1H3/t15-,17-/m1/s1
• InChIKey: QMPBLOXPOPVINN-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44247404
• LogD (pH = 7.4): 1.3112028
• Log P: 1.9464592
• 摩尔折射率: 111.543 cm^3
• 极化性: 39.606415 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -3.26
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 4