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

• ChemBase编号: 407964
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: n1(c(nc2c1nccc2)CCc1cc(OC)ccc1)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CCc1nc2c(n1C1CCN(CC1)C(=O)C1CCC1)nccc2
• InChI: InChI=1S/C25H30N4O2/c1-31-21-8-2-5-18(17-21)10-11-23-27-22-9-4-14-26-24(22)29(23)20-12-15-28(16-13-20)25(30)19-6-3-7-19/h2,4-5,8-9,14,17,19-20H,3,6-7,10-13,15-16H2,1H3
• InChIKey: RIOCQZYNSRMJLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-{2-[2-(3-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC传统名: 1-cyclobutanecarbonyl-4-{2-[2-(3-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 3-[1-(cyclobutylcarbonyl)-4-piperidinyl]-2-[2-(3-methoxyphenyl)ethyl]-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): 3.3543293
• LogD (pH = 7.4): 3.3553243
• Log P: 3.355337
• 摩尔折射率: 119.6102 cm^3
• 极化性: 46.89586 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -5.19
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5