3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine

• ChemBase编号: 482113
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n2c(nc1C)cccc2)CN1CC(c2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C19H25N5O2/c1-14-16(24-10-4-3-7-18(24)20-14)13-23-9-5-6-15(12-23)19-21-17(22-26-19)8-11-25-2/h3-4,7,10,15H,5-6,8-9,11-13H2,1-2H3
• InChIKey: FWPIRQGFCJWGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine
• IUPAC传统名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine
• 别名: 3-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}methyl)-2-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1804574
• LogD (pH = 7.4): 0.7955172
• Log P: 1.8154606
• 摩尔折射率: 101.4243 cm^3
• 极化性: 37.670876 Å^3
• 极化表面积: 68.69 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: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.06
• 极化表面积: 68.69 Å^2
• 可自由旋转的化学键: 6