4-(2-methoxyphenoxy)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine-4-carboxylic acid

• ChemBase编号: 384020
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c1(n2c(nc1C)cccc2)CN1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1c(C)nc2n1cccc2)C(=O)O
• InChI: InChI=1S/C22H25N3O4/c1-16-17(25-12-6-5-9-20(25)23-16)15-24-13-10-22(11-14-24,21(26)27)29-19-8-4-3-7-18(19)28-2/h3-9,12H,10-11,13-15H2,1-2H3,(H,26,27)
• InChIKey: JZVBGMIFLFJFCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1207488
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.96105754
• LogD (pH = 7.4): -0.8030936
• Log P: -0.7763287
• 摩尔折射率: 109.5199 cm^3
• 极化性: 42.047108 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.82
• LOG S: -6.56
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6