2-{4-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]piperidin-1-yl}acetic acid

• ChemBase编号: 603757
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)C1CCN(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CN1CCC(CC1)n1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C20H25N3O3/c24-18(25)12-22-9-6-17(7-10-22)23-14-21-19(15-4-2-1-3-5-15)20(23)16-8-11-26-13-16/h1-5,14,16-17H,6-13H2,(H,24,25)
• InChIKey: XBXXLYLVELRALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]piperidin-1-yl}acetic acid
• IUPAC传统名: {4-[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]piperidin-1-yl}acetic acid
• 别名: {4-[4-phenyl-5-(tetrahydro-3-furanyl)-1H-imidazol-1-yl]-1-piperidinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.5553508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6974127
• LogD (pH = 7.4): -1.263691
• Log P: -1.2626686
• 摩尔折射率: 99.2042 cm^3
• 极化性: 39.456932 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.94
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5