4-{3-[(4,4-dimethylpiperidin-1-yl)methyl]-8-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholine

• ChemBase编号: 331405
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCC(CC1)(C)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(CC1)(C)C)cccc2C)N1CCOCC1
• InChI: InChI=1S/C21H30N4O2/c1-16-5-4-8-25-17(15-23-9-6-21(2,3)7-10-23)18(22-19(16)25)20(26)24-11-13-27-14-12-24/h4-5,8H,6-7,9-15H2,1-3H3
• InChIKey: CBPVEXGFMITCLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4,4-dimethylpiperidin-1-yl)methyl]-8-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholine
• IUPAC传统名: 4-{3-[(4,4-dimethylpiperidin-1-yl)methyl]-8-methylimidazo[1,2-a]pyridine-2-carbonyl}morpholine
• 别名: 3-[(4,4-dimethylpiperidin-1-yl)methyl]-8-methyl-2-(morpholin-4-ylcarbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61436224
• LogD (pH = 7.4): 1.1602247
• Log P: 2.0371435
• 摩尔折射率: 108.1378 cm^3
• 极化性: 40.74885 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.16
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3