2-(2-amino-4-methyl-1,3-thiazol-5-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 363350
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(sc(nc1C)N)CC(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)Cc1sc(nc1C)N
• InChI: InChI=1S/C19H25N3O2S/c1-13-16(25-18(20)21-13)11-17(23)22-9-8-19(2,24)15(12-22)10-14-6-4-3-5-7-14/h3-7,15,24H,8-12H2,1-2H3,(H2,20,21)/t15-,19+/m0/s1
• InChIKey: BUHPVUWSYYRZKK-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)-1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-[(2-amino-4-methyl-1,3-thiazol-5-yl)acetyl]-3-benzyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.693357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6286775
• LogD (pH = 7.4): 1.6848934
• Log P: 1.6856625
• 摩尔折射率: 100.2138 cm^3
• 极化性: 38.268307 Å^3
• 极化表面积: 79.45 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: 2
• Log P: 2.16
• LOG S: -3.67
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4