N-[4-(4-{2-[(2-methylphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]acetamide

• ChemBase编号: 330548
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: n1(c(nc2c1nccc2)Cc1c(C)cccc1)C1CCN(C(=O)c2ccc(NC(=O)C)cc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N1CCC(CC1)n1c(Cc2ccccc2C)nc2c1nccc2
• InChI: InChI=1S/C28H29N5O2/c1-19-6-3-4-7-22(19)18-26-31-25-8-5-15-29-27(25)33(26)24-13-16-32(17-14-24)28(35)21-9-11-23(12-10-21)30-20(2)34/h3-12,15,24H,13-14,16-18H2,1-2H3,(H,30,34)
• InChIKey: QHZCOESSGSMNQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{2-[(2-methylphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]acetamide
• IUPAC传统名: N-[4-(4-{2-[(2-methylphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]acetamide
• 别名: N-[4-({4-[2-(2-methylbenzyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-piperidinyl}carbonyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.757162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4488494
• LogD (pH = 7.4): 3.449374
• Log P: 3.4493809
• 摩尔折射率: 137.1205 cm^3
• 极化性: 51.99453 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -7.03
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5