N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 506928
• 分子式: C11H17N3O2S
• 平均质量: 255.33658
• 单一同位素质量: 255.1041478
• SMILES: c1(C(=O)N[C@H]2[C@H](O)CNCC2)c(nc(s1)C)C
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1sc(nc1C)C
• InChI: InChI=1S/C11H17N3O2S/c1-6-10(17-7(2)13-6)11(16)14-8-3-4-12-5-9(8)15/h8-9,12,15H,3-5H2,1-2H3,(H,14,16)/t8-,9-/m1/s1
• InChIKey: DVTJRCMAVBADCC-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.814032
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.110651
• LogD (pH = 7.4): -2.9410977
• Log P: -0.9533072
• 摩尔折射率: 65.3113 cm^3
• 极化性: 25.173878 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.69
• LOG S: -1.78
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2