{1-[2-({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-2-yl}methanol

• ChemBase编号: 433130
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(nc2n(c1CNCCN1C(CO)CCCC1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: OCC1CCCCN1CCNCc1c(nc2n1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H31N5O3/c27-16-17-5-1-3-8-24(17)10-7-22-15-18-20(21(28)25-11-13-29-14-12-25)23-19-6-2-4-9-26(18)19/h2,4,6,9,17,22,27H,1,3,5,7-8,10-16H2
• InChIKey: VMICWRCEAUFJIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-2-yl}methanol
• IUPAC传统名: {1-[2-({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-2-yl}methanol
• 别名: {1-[2-({[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]-2-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.112638
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6426578
• LogD (pH = 7.4): -1.3440397
• Log P: -0.05808261
• 摩尔折射率: 112.7598 cm^3
• 极化性: 42.98673 Å^3
• 极化表面积: 82.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.47
• 极化表面积: 82.34 Å^2
• 可自由旋转的化学键: 7