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

• ChemBase编号: 492741
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1csc(n1)CN(C)C
• InChI: InChI=1S/C16H27N3O3S/c1-12-9-19(7-5-16(12,21)6-8-22-4)15(20)13-11-23-14(17-13)10-18(2)3/h11-12,21H,5-10H2,1-4H3/t12-,16-/m1/s1
• InChIKey: JUGBWGWXPWDYEU-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7149746
• LogD (pH = 7.4): 0.037928987
• Log P: 0.064580664
• 摩尔折射率: 91.5751 cm^3
• 极化性: 35.209717 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.44
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6