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

• ChemBase编号: 501302
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(CC1)C1CCCCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(C1)C1CCCCC1)cccc2)N1CCOCC1
• InChI: InChI=1S/C23H32N4O2/c28-23(26-12-14-29-15-13-26)22-20(27-10-5-4-8-21(27)24-22)17-25-11-9-19(16-25)18-6-2-1-3-7-18/h4-5,8,10,18-19H,1-3,6-7,9,11-17H2
• InChIKey: ZBHWJKNLZRAJHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3-cyclohexylpyrrolidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}morpholine
• IUPAC传统名: 4-{3-[(3-cyclohexylpyrrolidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}morpholine
• 别名: 3-[(3-cyclohexyl-1-pyrrolidinyl)methyl]-2-(4-morpholinylcarbonyl)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): -0.6229967
• LogD (pH = 7.4): 1.0559258
• Log P: 2.4586277
• 摩尔折射率: 115.0939 cm^3
• 极化性: 43.78017 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.31
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4