2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline-4-carboxylic acid

• ChemBase编号: 620289
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c(ncc1)C1CCN(c2nc3c(c(c2)C(=O)O)cccc3)CC1)CC1CC1
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H24N4O2/c27-22(28)18-13-20(24-19-4-2-1-3-17(18)19)25-10-7-16(8-11-25)21-23-9-12-26(21)14-15-5-6-15/h1-4,9,12-13,15-16H,5-8,10-11,14H2,(H,27,28)
• InChIKey: KYIIHXHHGXTQLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline-4-carboxylic acid
• IUPAC传统名: 2-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}quinoline-4-carboxylic acid
• 别名: 2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.43505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4772692
• LogD (pH = 7.4): 1.9589131
• Log P: 2.4459238
• 摩尔折射率: 108.008 cm^3
• 极化性: 41.772808 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.74
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5