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

• ChemBase编号: 735814
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: n1c(n[nH]c1SCC(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1)N
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C17H23N5O2S/c1-17(24)7-8-22(10-13(17)9-12-5-3-2-4-6-12)14(23)11-25-16-19-15(18)20-21-16/h2-6,13,24H,7-11H2,1H3,(H3,18,19,20,21)/t13-,17+/m0/s1
• InChIKey: IVUWSPWHLACOQV-SUMWQHHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.44859
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2165978
• LogD (pH = 7.4): 1.2165905
• Log P: 1.2166288
• 摩尔折射率: 101.1208 cm^3
• 极化性: 37.74862 Å^3
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.79
• LOG S: -3.36
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 5