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

• ChemBase编号: 730058
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)COC)(C)C)c(nc(s1)CC)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1sc(nc1C)CC
• InChI: InChI=1S/C16H26N2O3S/c1-6-12-17-11(2)13(22-12)14(19)18-8-7-16(20,10-21-5)15(3,4)9-18/h20H,6-10H2,1-5H3/t16-/m1/s1
• InChIKey: YOTZCPDABLHOAZ-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.546736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1838989
• LogD (pH = 7.4): 1.183968
• Log P: 1.1839691
• 摩尔折射率: 86.9981 cm^3
• 极化性: 33.525005 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 0.88
• LOG S: -2.33
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4