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

• ChemBase编号: 730430
• 分子式: C31H30N4O3
• 平均质量: 506.5949
• 单一同位素质量: 506.23179084
• SMILES: n1(c(nc2c1nccc2)CCc1ccccc1)C1CCN(C(=O)c2oc(cc2)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCC(CC1)n1c(CCc2ccccc2)nc2c1nccc2
• InChI: InChI=1S/C31H30N4O3/c1-37-25-12-10-23(11-13-25)27-14-15-28(38-27)31(36)34-20-17-24(18-21-34)35-29(16-9-22-6-3-2-4-7-22)33-26-8-5-19-32-30(26)35/h2-8,10-15,19,24H,9,16-18,20-21H2,1H3
• InChIKey: ZIRJYXXOPVDHMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-methoxyphenyl)furan-2-carbonyl]-4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-[5-(4-methoxyphenyl)furan-2-carbonyl]-4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-{1-[5-(4-methoxyphenyl)-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): 4.6116114
• LogD (pH = 7.4): 4.612607
• Log P: 4.61262
• 摩尔折射率: 145.6851 cm^3
• 极化性: 57.47436 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.43
• LOG S: -7.82
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6