1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 522268
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)SCC(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H21N3O3S/c1-10-3-4-11-12(7-10)18-15(17-11)23-9-14(21)19-6-5-16(2,22)13(20)8-19/h3-4,7,13,20,22H,5-6,8-9H2,1-2H3,(H,17,18)/t13-,16+/m0/s1
• InChIKey: PEMXXRRDXBNIBB-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethanone
• 别名: (3S*,4R*)-4-methyl-1-{[(5-methyl-1H-benzimidazol-2-yl)thio]acetyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 10.662552
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7494324
• LogD (pH = 7.4): 0.79989576
• Log P: 0.80079305
• 摩尔折射率: 89.5493 cm^3
• 极化性: 35.927727 Å^3
• 极化表面积: 89.45 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: 3
• Log P: 1.9
• LOG S: -3.27
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3