ethyl 1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 569613
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCC(C(=O)OCC)CC1)C(=O)N1CCOCC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H30N4O4/c1-3-30-22(28)17-6-9-24(10-7-17)15-18-19(21(27)25-11-13-29-14-12-25)23-20-16(2)5-4-8-26(18)20/h4-5,8,17H,3,6-7,9-15H2,1-2H3
• InChIKey: MRJVKNRRVPFMQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.44417137
• LogD (pH = 7.4): 0.9943263
• Log P: 1.1755236
• 摩尔折射率: 114.8717 cm^3
• 极化性: 43.388557 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.53
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4