(3S,4R)-3-ethyl-4-methyl-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-4-ol

• ChemBase编号: 557697
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1sc(nc1c1ccccc1)C
• InChI: InChI=1S/C19H24N2O2S/c1-4-15-12-21(11-10-19(15,3)23)18(22)17-16(20-13(2)24-17)14-8-6-5-7-9-14/h5-9,15,23H,4,10-12H2,1-3H3/t15-,19+/m0/s1
• InChIKey: ZEEQSDUNUQOMSH-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7411258
• LogD (pH = 7.4): 2.7411392
• Log P: 2.7411394
• 摩尔折射率: 96.5071 cm^3
• 极化性: 38.283104 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3