(3R,4R)-4-(hydroxymethyl)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-3-ol

• ChemBase编号: 347774
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-11-15(19-16(18-11)12-5-3-2-4-6-12)17(23)20-8-7-13(10-21)14(22)9-20/h2-6,13-14,21-22H,7-10H2,1H3,(H,18,19)/t13-,14+/m1/s1
• InChIKey: BDSDMIGJKJDCKY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 10.568404
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.50207514
• LogD (pH = 7.4): 0.50792664
• Log P: 0.5082636
• 摩尔折射率: 97.5689 cm^3
• 极化性: 33.57924 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: 0.11
• LOG S: -2.9
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3