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

• ChemBase编号: 354823
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: c1(nc(sc1)CCC)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CC[C@@]([C@H](C1)CC)(C)O
• InChI: InChI=1S/C15H24N2O2S/c1-4-6-13-16-12(10-20-13)14(18)17-8-7-15(3,19)11(5-2)9-17/h10-11,19H,4-9H2,1-3H3/t11-,15+/m0/s1
• InChIKey: HZZGCVFXCAORPD-XHDPSFHLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.106577
• LogD (pH = 7.4): 2.106579
• Log P: 2.106579
• 摩尔折射率: 80.8147 cm^3
• 极化性: 31.044258 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.64
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4