(3R,4R)-4-(hydroxymethyl)-1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 395267
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C16H19N3O3/c20-10-13-4-7-19(9-14(13)21)16(22)12-3-1-2-11(8-12)15-17-5-6-18-15/h1-3,5-6,8,13-14,20-21H,4,7,9-10H2,(H,17,18)/t13-,14+/m1/s1
• InChIKey: FQKQCMCIRMCKBI-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617443
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.74145854
• LogD (pH = 7.4): -0.1056513
• Log P: -0.07714807
• 摩尔折射率: 92.7912 cm^3
• 极化性: 31.80839 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: -1.01
• LOG S: -1.84
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3