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

• ChemBase编号: 787831
• 分子式: C26H29ClN4O
• 平均质量: 448.98766
• 单一同位素质量: 448.20298925
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)C2(c3ccc(cc3)Cl)CCC2)CC1)C1CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1
• InChI: InChI=1S/C26H29ClN4O/c27-20-9-7-19(8-10-20)26(13-3-14-26)25(32)30-16-11-21(12-17-30)31-23(18-4-1-5-18)29-22-6-2-15-28-24(22)31/h2,6-10,15,18,21H,1,3-5,11-14,16-17H2
• InChIKey: UZACVNYAVSMNHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC传统名: 1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 3-(1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-4-piperidinyl)-2-cyclobutyl-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): 4.751602
• LogD (pH = 7.4): 4.7523184
• Log P: 4.7523274
• 摩尔折射率: 125.2251 cm^3
• 极化性: 49.265755 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -7.0
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4