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

• ChemBase编号: 407274
• 分子式: C15H18N2O2S2
• 平均质量: 322.44562
• 单一同位素质量: 322.08096983
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C15H18N2O2S2/c1-10-16-12(9-21-10)15(19)17-6-4-11(5-7-17)14(18)13-3-2-8-20-13/h2-3,8-9,11,14,18H,4-7H2,1H3
• InChIKey: DUDQLEZGYMUFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol
• IUPAC传统名: [1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl](thiophen-2-yl)methanol
• 别名: {1-[(2-methyl-1,3-thiazol-4-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): 1.9147251
• LogD (pH = 7.4): 1.9147278
• Log P: 1.9147279
• 摩尔折射率: 83.9219 cm^3
• 极化性: 31.963686 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.98
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3