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

• ChemBase编号: 860143
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: n1(c(nc2c1nccc2)Cc1cc(OC)ccc1)C1CCN(C(=O)C2CC(OCC2)(C)C)CC1
• Canonical SMILES: COc1cccc(c1)Cc1nc2c(n1C1CCN(CC1)C(=O)C1CCOC(C1)(C)C)nccc2
• InChI: InChI=1S/C27H34N4O3/c1-27(2)18-20(11-15-34-27)26(32)30-13-9-21(10-14-30)31-24(29-23-8-5-12-28-25(23)31)17-19-6-4-7-22(16-19)33-3/h4-8,12,16,20-21H,9-11,13-15,17-18H2,1-3H3
• InChIKey: VPDYHWGOTYIVAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethyloxane-4-carbonyl)-4-{2-[(3-methoxyphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC传统名: 1-(2,2-dimethyloxane-4-carbonyl)-4-{2-[(3-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 3-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-piperidinyl}-2-(3-methoxybenzyl)-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): 2.8040316
• LogD (pH = 7.4): 2.8045542
• Log P: 2.804561
• 摩尔折射率: 130.8167 cm^3
• 极化性: 51.344837 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 1.78
• LOG S: -5.07
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4