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

• ChemBase编号: 652462
• 分子式: C29H30N4O
• 平均质量: 450.5747
• 单一同位素质量: 450.2419616
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2ccc(c3ccc(cc3)C)cc2)CC1)C1CCC1
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)C(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1
• InChI: InChI=1S/C29H30N4O/c1-20-7-9-21(10-8-20)22-11-13-24(14-12-22)29(34)32-18-15-25(16-19-32)33-27(23-4-2-5-23)31-26-6-3-17-30-28(26)33/h3,6-14,17,23,25H,2,4-5,15-16,18-19H2,1H3
• InChIKey: HQLOLVCMGUTQMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-[4-(4-methylphenyl)benzoyl]piperidine
• IUPAC传统名: 4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}-1-[4-(4-methylphenyl)benzoyl]piperidine
• 别名: 2-cyclobutyl-3-{1-[(4'-methyl-4-biphenylyl)carbonyl]-4-piperidinyl}-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): 5.2481956
• LogD (pH = 7.4): 5.248912
• Log P: 5.248921
• 摩尔折射率: 134.672 cm^3
• 极化性: 53.324272 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.6
• LOG S: -8.32
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4