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

• ChemBase编号: 464450
• 分子式: C15H18ClN3O3
• 平均质量: 323.77472
• 单一同位素质量: 323.10366913
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CC(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H18ClN3O3/c1-15(22)4-5-19(8-12(15)20)14(21)7-13-17-10-3-2-9(16)6-11(10)18-13/h2-3,6,12,20,22H,4-5,7-8H2,1H3,(H,17,18)/t12-,15-/m0/s1
• InChIKey: RNHGXBCGMBEMCO-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone
• 别名: (3S*,4S*)-1-[(5-chloro-1H-benzimidazol-2-yl)acetyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 11.519035
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.3189105
• LogD (pH = 7.4): 0.4259951
• Log P: 0.42759296
• 摩尔折射率: 81.6333 cm^3
• 极化性: 32.991554 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.35
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 2