[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol

• ChemBase编号: 368233
• 分子式: C17H22N2O2S2
• 平均质量: 350.49878
• 单一同位素质量: 350.11226995
• SMILES: c1(C(=O)N2CCC(C(c3sccc3)O)CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC(CC1)C(c1cccs1)O)C
• InChI: InChI=1S/C17H22N2O2S2/c1-3-13-16(23-11(2)18-13)17(21)19-8-6-12(7-9-19)15(20)14-5-4-10-22-14/h4-5,10,12,15,20H,3,6-9H2,1-2H3
• InChIKey: QTAVABUURLNHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol
• IUPAC传统名: [1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol
• 别名: {1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]piperidin-4-yl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4931462
• LogD (pH = 7.4): 2.493222
• Log P: 2.4932232
• 摩尔折射率: 93.2964 cm^3
• 极化性: 35.549103 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: 1.49
• LOG S: -3.03
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4