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

• ChemBase编号: 378989
• 分子式: C24H26N6O2
• 平均质量: 430.50224
• 单一同位素质量: 430.2117241
• SMILES: n1(c(nc2c1nccc2)Cc1cc(OC)ccc1)C1CCN(C(=O)c2n(ccn2)C)CC1
• Canonical SMILES: COc1cccc(c1)Cc1nc2c(n1C1CCN(CC1)C(=O)c1nccn1C)nccc2
• InChI: InChI=1S/C24H26N6O2/c1-28-14-11-26-23(28)24(31)29-12-8-18(9-13-29)30-21(27-20-7-4-10-25-22(20)30)16-17-5-3-6-19(15-17)32-2/h3-7,10-11,14-15,18H,8-9,12-13,16H2,1-2H3
• InChIKey: ZYHGRSZNXGGODT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3-methoxyphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}-1-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 4-{2-[(3-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}-1-(1-methylimidazole-2-carbonyl)piperidine
• 别名: 2-(3-methoxybenzyl)-3-{1-[(1-methyl-1H-imidazol-2-yl)carbonyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0211565
• LogD (pH = 7.4): 2.0233014
• Log P: 2.0233288
• 摩尔折射率: 121.0082 cm^3
• 极化性: 46.455574 Å^3
• 极化表面积: 78.07 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: 7
• 质子供体: 0
• Log P: 1.13
• LOG S: -4.73
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 4