4-[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)azetidin-3-yl]morpholine

• ChemBase编号: 515324
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(n2c(nc1C)cccc2)CN1CC(N2CCOCC2)C1
• Canonical SMILES: Cc1nc2n(c1CN1CC(C1)N1CCOCC1)cccc2
• InChI: InChI=1S/C16H22N4O/c1-13-15(20-5-3-2-4-16(20)17-13)12-18-10-14(11-18)19-6-8-21-9-7-19/h2-5,14H,6-12H2,1H3
• InChIKey: NIZNBPAGNVQBOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)azetidin-3-yl]morpholine
• IUPAC传统名: 4-[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)azetidin-3-yl]morpholine
• 别名: 2-methyl-3-[(3-morpholin-4-ylazetidin-1-yl)methyl]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): -1.5270863
• LogD (pH = 7.4): 0.2024685
• Log P: 0.4407037
• 摩尔折射率: 83.7429 cm^3
• 极化性: 32.067738 Å^3
• 极化表面积: 33.01 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: -0.21
• LOG S: -0.1
• 极化表面积: 33.01 Å^2
• 可自由旋转的化学键: 3