[(3S,5R)-5-[(dimethylamino)methyl]-1-[2-(pyridin-4-yl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 383177
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(nc(sc1)c1ccncc1)C(=O)N1C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1csc(n1)c1ccncc1
• InChI: InChI=1S/C18H24N4O2S/c1-21(2)8-13-7-14(11-23)10-22(9-13)18(24)16-12-25-17(20-16)15-3-5-19-6-4-15/h3-6,12-14,23H,7-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: NRQSJLGXCNFJCJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[2-(pyridin-4-yl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[2-(pyridin-4-yl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[(2-pyridin-4-yl-1,3-thiazol-4-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7651215
• LogD (pH = 7.4): -1.4741259
• Log P: 0.6217937
• 摩尔折射率: 109.1827 cm^3
• 极化性: 38.332714 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.58
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5