4-(hydroxymethyl)-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 721949
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C14H22N2O3S/c1-9(2)12-15-10(3)11(20-12)13(18)16-6-4-14(19,8-17)5-7-16/h9,17,19H,4-8H2,1-3H3
• InChIKey: UFYNGAFYQDFQAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11209861
• LogD (pH = 7.4): 0.1121529
• Log P: 0.11215376
• 摩尔折射率: 78.0621 cm^3
• 极化性: 29.796114 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.35
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3