2-(4-chlorophenoxy)-1-{4-[2-(methoxymethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 578641
• 分子式: C21H23ClN4O3
• 平均质量: 414.88532
• 单一同位素质量: 414.1458683
• SMILES: n1(c(nc2c1nccc2)COC)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)COc1ccc(cc1)Cl)nccc2
• InChI: InChI=1S/C21H23ClN4O3/c1-28-13-19-24-18-3-2-10-23-21(18)26(19)16-8-11-25(12-9-16)20(27)14-29-17-6-4-15(22)5-7-17/h2-7,10,16H,8-9,11-14H2,1H3
• InChIKey: TULOKUYYLBEMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenoxy)-1-{4-[2-(methoxymethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-chlorophenoxy)-1-{4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethanone
• 别名: 3-{1-[(4-chlorophenoxy)acetyl]-4-piperidinyl}-2-(methoxymethyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 16.58545
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9565059
• LogD (pH = 7.4): 1.9565609
• Log P: 1.9565616
• 摩尔折射率: 109.0442 cm^3
• 极化性: 42.984108 Å^3
• 极化表面积: 69.48 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: 0
• Log P: 1.94
• LOG S: -3.82
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5