1-[5-(methoxymethyl)furan-2-carbonyl]-4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine

• ChemBase编号: 349371
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: n1(c(nc2c1nccc2)CCc1ccccc1)C1CCN(C(=O)c2oc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)n1c(CCc2ccccc2)nc2c1nccc2
• InChI: InChI=1S/C26H28N4O3/c1-32-18-21-10-11-23(33-21)26(31)29-16-13-20(14-17-29)30-24(12-9-19-6-3-2-4-7-19)28-22-8-5-15-27-25(22)30/h2-8,10-11,15,20H,9,12-14,16-18H2,1H3
• InChIKey: FEASFDUOWVTWDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)furan-2-carbonyl]-4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-[5-(methoxymethyl)furan-2-carbonyl]-4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-{1-[5-(methoxymethyl)-2-furoyl]-4-piperidinyl}-2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9978342
• LogD (pH = 7.4): 2.9988296
• Log P: 2.9988422
• 摩尔折射率: 125.6528 cm^3
• 极化性: 48.358635 Å^3
• 极化表面积: 73.39 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: 2.12
• LOG S: -6.09
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6