3-(hydroxymethyl)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-ol

• ChemBase编号: 621500
• 分子式: C11H17N3O3S
• 平均质量: 271.33598
• 单一同位素质量: 271.09906242
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1csc(n1)NC
• InChI: InChI=1S/C11H17N3O3S/c1-12-10-13-8(5-18-10)9(16)14-4-2-3-11(17,6-14)7-15/h5,15,17H,2-4,6-7H2,1H3,(H,12,13)
• InChIKey: AOLGERPEWOYDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.558245
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5179691
• LogD (pH = 7.4): -0.5179617
• Log P: -0.5179613
• 摩尔折射率: 69.1187 cm^3
• 极化性: 25.632935 Å^3
• 极化表面积: 85.69 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: 3
• Log P: -2.42
• LOG S: -0.42
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 3