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

• ChemBase编号: 427635
• 分子式: C25H29ClN4O
• 平均质量: 436.97696
• 单一同位素质量: 436.20298925
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)C2(c3ccc(cc3)Cl)CCC2)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)C1(CCC1)c1ccc(cc1)Cl)nccc2
• InChI: InChI=1S/C25H29ClN4O/c1-2-5-22-28-21-6-3-15-27-23(21)30(22)20-11-16-29(17-12-20)24(31)25(13-4-14-25)18-7-9-19(26)10-8-18/h3,6-10,15,20H,2,4-5,11-14,16-17H2,1H3
• InChIKey: BZKGRSOYTMGWOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC传统名: 1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 3-(1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-4-piperidinyl)-2-propyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6720715
• LogD (pH = 7.4): 4.6730547
• Log P: 4.673067
• 摩尔折射率: 122.4528 cm^3
• 极化性: 48.15317 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -6.42
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3