{1-[2-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-2-yl}methanol

• ChemBase编号: 500336
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(nc2n(c1CNCCN1C(CO)CCCC1)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: OCC1CCCCN1CCNCc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H33N5O3/c1-17-5-4-9-27-19(15-23-7-10-25-8-3-2-6-18(25)16-28)20(24-21(17)27)22(29)26-11-13-30-14-12-26/h4-5,9,18,23,28H,2-3,6-8,10-16H2,1H3
• InChIKey: ZIHPTDVTNZTCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-2-yl}methanol
• IUPAC传统名: {1-[2-({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-2-yl}methanol
• 别名: {1-[2-({[8-methyl-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): -3.1324148
• LogD (pH = 7.4): -0.83328116
• Log P: 0.45533878
• 摩尔折射率: 117.801 cm^3
• 极化性: 44.74837 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: 1.04
• LOG S: -1.81
• 极化表面积: 82.34 Å^2
• 可自由旋转的化学键: 7