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

• ChemBase编号: 737229
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1(c(nc2c1nccc2)COC)C1CCN(C(=O)C(Oc2ccccc2)C)CC1
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)C(Oc1ccccc1)C)nccc2
• InChI: InChI=1S/C22H26N4O3/c1-16(29-18-7-4-3-5-8-18)22(27)25-13-10-17(11-14-25)26-20(15-28-2)24-19-9-6-12-23-21(19)26/h3-9,12,16-17H,10-11,13-15H2,1-2H3
• InChIKey: FHBPQDLXEYCZGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.291485
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9212254
• LogD (pH = 7.4): 1.9212805
• Log P: 1.9212812
• 摩尔折射率: 108.7333 cm^3
• 极化性: 42.94687 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: 1.4
• LOG S: -3.28
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5