(3R,4S)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 593327
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O)C
• InChI: InChI=1S/C14H23N3O2S/c1-10-7-17(6-5-14(10,2)19)13(18)11-9-20-12(15-11)8-16(3)4/h9-10,19H,5-8H2,1-4H3/t10-,14+/m1/s1
• InChIKey: GOVILTJEKFTKND-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.7163515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3711509
• LogD (pH = 7.4): 0.38175273
• Log P: 0.40840438
• 摩尔折射率: 80.4148 cm^3
• 极化性: 30.819275 Å^3
• 极化表面积: 56.67 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: 1
• Log P: -0.11
• LOG S: -2.58
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3