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

• ChemBase编号: 838000
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(n2c(n1)cccc2)CN1CCC(CC1)(C)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(CC1)(C)C)cccc2)N1CCOCC1
• InChI: InChI=1S/C20H28N4O2/c1-20(2)6-9-22(10-7-20)15-16-18(19(25)23-11-13-26-14-12-23)21-17-5-3-4-8-24(16)17/h3-5,8H,6-7,9-15H2,1-2H3
• InChIKey: AXKBGXFHFLTFJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4,4-dimethylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}morpholine
• IUPAC传统名: 4-{3-[(4,4-dimethylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}morpholine
• 别名: 3-[(4,4-dimethylpiperidin-1-yl)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): -1.1474371
• LogD (pH = 7.4): 0.62657017
• Log P: 1.5237219
• 摩尔折射率: 103.0966 cm^3
• 极化性: 38.985706 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: 1.01
• LOG S: -2.66
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3