(4S)-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 630424
• 分子式: C15H24N2O4S
• 平均质量: 328.42706
• 单一同位素质量: 328.14567826
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)COC)(C)C)c(nc(s1)OC)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1sc(nc1C)OC
• InChI: InChI=1S/C15H24N2O4S/c1-10-11(22-13(16-10)21-5)12(18)17-7-6-15(19,9-20-4)14(2,3)8-17/h19H,6-9H2,1-5H3/t15-/m1/s1
• InChIKey: SHLJHPVXAOTVFA-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S)-4-(methoxymethyl)-1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8869472
• LogD (pH = 7.4): 0.886947
• Log P: 0.8869473
• 摩尔折射率: 83.867 cm^3
• 极化性: 32.507114 Å^3
• 极化表面积: 71.89 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: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.99
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4