3-[(dimethylamino)methyl]-1-(4-phenyl-1H-imidazole-5-carbonyl)piperidin-3-ol

• ChemBase编号: 406465
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N2CC(CN(C)C)(O)CCC2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1[nH]cnc1c1ccccc1)C
• InChI: InChI=1S/C18H24N4O2/c1-21(2)11-18(24)9-6-10-22(12-18)17(23)16-15(19-13-20-16)14-7-4-3-5-8-14/h3-5,7-8,13,24H,6,9-12H2,1-2H3,(H,19,20)
• InChIKey: YVTCTJUOOXGNCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.160189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3964753
• LogD (pH = 7.4): -0.77735645
• Log P: 0.57330734
• 摩尔折射率: 93.9385 cm^3
• 极化性: 37.08567 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.38
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4