2-(dimethyl-1,3-thiazol-5-yl)-1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 788698
• 分子式: C17H22N2O2S2
• 平均质量: 350.49878
• 单一同位素质量: 350.11226995
• SMILES: c1(CC(=O)N2CCC(C(c3sccc3)O)CC2)sc(nc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)C(c1cccs1)O)Cc1sc(nc1C)C
• InChI: InChI=1S/C17H22N2O2S2/c1-11-15(23-12(2)18-11)10-16(20)19-7-5-13(6-8-19)17(21)14-4-3-9-22-14/h3-4,9,13,17,21H,5-8,10H2,1-2H3
• InChIKey: BBBPSHGUIBPFRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}ethanone
• 别名: {1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-4-yl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7709725
• LogD (pH = 7.4): 1.7728287
• Log P: 1.7728527
• 摩尔折射率: 92.7209 cm^3
• 极化性: 35.73968 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.44
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4