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

• ChemBase编号: 834765
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: n1(c(nc2c1nccc2)CCc1cc(OC)ccc1)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)n1c(CCc2cccc(c2)OC)nc2c1nccc2
• InChI: InChI=1S/C23H28N4O3/c1-29-16-22(28)26-13-10-18(11-14-26)27-21(25-20-7-4-12-24-23(20)27)9-8-17-5-3-6-19(15-17)30-2/h3-7,12,15,18H,8-11,13-14,16H2,1-2H3
• InChIKey: MLUZVJLJKQFAHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{2-[2-(3-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{2-[2-(3-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)ethanone
• 别名: 3-[1-(methoxyacetyl)-4-piperidinyl]-2-[2-(3-methoxyphenyl)ethyl]-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): 1.9558432
• LogD (pH = 7.4): 1.9568379
• Log P: 1.9568505
• 摩尔折射率: 114.0634 cm^3
• 极化性: 44.63261 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.39
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5