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

• ChemBase编号: 514617
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: n1(c(nc2c1nccc2)CCc1cc(OC)ccc1)C1CCN(C(=O)c2oc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)n1c(CCc2cccc(c2)OC)nc2c1nccc2
• InChI: InChI=1S/C27H30N4O4/c1-33-18-22-9-10-24(35-22)27(32)30-15-12-20(13-16-30)31-25(29-23-7-4-14-28-26(23)31)11-8-19-5-3-6-21(17-19)34-2/h3-7,9-10,14,17,20H,8,11-13,15-16,18H2,1-2H3
• InChIKey: XNWSNMOEONWTIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8401637
• LogD (pH = 7.4): 2.8411584
• Log P: 2.841171
• 摩尔折射率: 132.116 cm^3
• 极化性: 50.88204 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.03
• LOG S: -5.87
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6