4-(hydroxymethyl)-1-(4-phenyl-1H-imidazole-5-carbonyl)piperidin-4-ol

• ChemBase编号: 786978
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C(=O)N2CCC(CC2)(O)CO)c(nc[nH]1)c1ccccc1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C16H19N3O3/c20-10-16(22)6-8-19(9-7-16)15(21)14-13(17-11-18-14)12-4-2-1-3-5-12/h1-5,11,20,22H,6-10H2,(H,17,18)
• InChIKey: FEMLHUGRHPOTLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.133321
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.36568472
• LogD (pH = 7.4): -0.34345087
• Log P: -0.34242868
• 摩尔折射率: 82.4325 cm^3
• 极化性: 32.493977 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: 0.34
• LOG S: -3.0
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3