4-[8-methyl-3-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)imidazo[1,2-a]pyridine-2-carbonyl]morpholine

• ChemBase编号: 833318
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1C(CCn2nccc2)CCCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCCC1CCn1cccn1)cccc2C)N1CCOCC1
• InChI: InChI=1S/C24H32N6O2/c1-19-6-4-12-30-21(22(26-23(19)30)24(31)27-14-16-32-17-15-27)18-28-10-3-2-7-20(28)8-13-29-11-5-9-25-29/h4-6,9,11-12,20H,2-3,7-8,10,13-18H2,1H3
• InChIKey: YJHZBDNAENBZQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[8-methyl-3-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)imidazo[1,2-a]pyridine-2-carbonyl]morpholine
• IUPAC传统名: 4-[8-methyl-3-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)imidazo[1,2-a]pyridine-2-carbonyl]morpholine
• 别名: 8-methyl-2-(4-morpholinylcarbonyl)-3-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)imidazo[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): -0.96121347
• LogD (pH = 7.4): 0.8078946
• Log P: 1.7993848
• 摩尔折射率: 136.6421 cm^3
• 极化性: 47.07862 Å^3
• 极化表面积: 67.9 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: 2.15
• LOG S: -2.22
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6