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

• ChemBase编号: 861891
• 分子式: C30H30N6O2
• 平均质量: 506.5982
• 单一同位素质量: 506.24302423
• SMILES: n1(c(nc2c1nccc2)CCc1ccc(cc1)OC)C1CCN(C(=O)c2ccc(n3nccc3)cc2)CC1
• Canonical SMILES: COc1ccc(cc1)CCc1nc2c(n1C1CCN(CC1)C(=O)c1ccc(cc1)n1cccn1)nccc2
• InChI: InChI=1S/C30H30N6O2/c1-38-26-12-5-22(6-13-26)7-14-28-33-27-4-2-17-31-29(27)36(28)25-15-20-34(21-16-25)30(37)23-8-10-24(11-9-23)35-19-3-18-32-35/h2-6,8-13,17-19,25H,7,14-16,20-21H2,1H3
• InChIKey: ZQXXPEKRRXXBQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(4-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}-1-[4-(1H-pyrazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 4-{2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl}-1-[4-(pyrazol-1-yl)benzoyl]piperidine
• 别名: 2-[2-(4-methoxyphenyl)ethyl]-3-{1-[4-(1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}-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): 4.0698996
• LogD (pH = 7.4): 4.0709515
• Log P: 4.0709653
• 摩尔折射率: 146.6422 cm^3
• 极化性: 56.7174 Å^3
• 极化表面积: 78.07 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: 7
• 质子供体: 0
• Log P: 3.63
• LOG S: -7.5
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6