(3R,4R)-4-amino-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-ol

• ChemBase编号: 509467
• 分子式: C12H21N3OS
• 平均质量: 255.37964
• 单一同位素质量: 255.14053331
• SMILES: c1(sc(nc1CC)C)CN1C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: CCc1nc(sc1CN1CC[C@H]([C@@H](C1)O)N)C
• InChI: InChI=1S/C12H21N3OS/c1-3-10-12(17-8(2)14-10)7-15-5-4-9(13)11(16)6-15/h9,11,16H,3-7,13H2,1-2H3/t9-,11-/m1/s1
• InChIKey: XBUWZZDVEWUSGU-MWLCHTKSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.238563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.515344
• LogD (pH = 7.4): -2.3535013
• Log P: 0.18172865
• 摩尔折射率: 69.7312 cm^3
• 极化性: 27.460579 Å^3
• 极化表面积: 62.38 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: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -0.34
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 3