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

• ChemBase编号: 543622
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)C2CC(OCC2)(C)C)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)C1CCOC(C1)(C)C)nccc2
• InChI: InChI=1S/C22H32N4O2/c1-4-6-19-24-18-7-5-11-23-20(18)26(19)17-8-12-25(13-9-17)21(27)16-10-14-28-22(2,3)15-16/h5,7,11,16-17H,4,6,8-10,12-15H2,1-3H3
• InChIKey: ZMDHOPVDKFYZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethyloxane-4-carbonyl)-4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC传统名: 1-(2,2-dimethyloxane-4-carbonyl)-4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 3-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-piperidinyl}-2-propyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2719991
• LogD (pH = 7.4): 2.2729843
• Log P: 2.272997
• 摩尔折射率: 108.8595 cm^3
• 极化性: 42.91743 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -4.63
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 2