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

• ChemBase编号: 632018
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1(c(nc2c1nccc2)Cc1cc(OC)ccc1)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)n1c(Cc2cccc(c2)OC)nc2c1nccc2
• InChI: InChI=1S/C22H26N4O3/c1-28-15-21(27)25-11-8-17(9-12-25)26-20(24-19-7-4-10-23-22(19)26)14-16-5-3-6-18(13-16)29-2/h3-7,10,13,17H,8-9,11-12,14-15H2,1-2H3
• InChIKey: QZWHURUMAHBAEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.835953
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.511755
• LogD (pH = 7.4): 1.5122752
• Log P: 1.5122819
• 摩尔折射率: 109.4624 cm^3
• 极化性: 42.866695 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: 1.21
• LOG S: -2.68
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4