N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 346288
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C14H23N3O2S/c1-8(2)14-17-9(3)12(20-14)13(19)16-6-10-4-5-15-7-11(10)18/h8,10-11,15,18H,4-7H2,1-3H3,(H,16,19)/t10-,11+/m0/s1
• InChIKey: JAPGCOAPIMVWCV-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.78531
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7526188
• LogD (pH = 7.4): -1.5964935
• Log P: 0.40776345
• 摩尔折射率: 79.4963 cm^3
• 极化性: 30.663698 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 3
• Log P: 0.29
• LOG S: -2.93
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4