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

• ChemBase编号: 667701
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1c([nH]c2c1cc(CC(=O)N1C[C@@H]([C@@](CC1)(O)C)O)cc2)C
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C16H21N3O3/c1-10-17-12-4-3-11(7-13(12)18-10)8-15(21)19-6-5-16(2,22)14(20)9-19/h3-4,7,14,20,22H,5-6,8-9H2,1-2H3,(H,17,18)/t14-,16+/m0/s1
• InChIKey: USLLYFHFWGNLFO-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.11
• LOG S: -2.82
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 3

JChem

• 摩尔折射率: 81.792 cm^3
• 极化性: 32.85367 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
• Acid pKa: 12.61177
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1874274
• LogD (pH = 7.4): -0.46121243
• Log P: -0.4309319