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

• ChemBase编号: 619356
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: c1(nc2n(c1CNCCN1C(CO)CCCC1)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: OCC1CCCCN1CCNCc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H35N5O2/c1-18-8-7-14-28-20(16-24-10-15-26-11-6-3-9-19(26)17-29)21(25-22(18)28)23(30)27-12-4-2-5-13-27/h7-8,14,19,24,29H,2-6,9-13,15-17H2,1H3
• InChIKey: YSBABSQDEBYHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-2-yl}methanol
• IUPAC传统名: {1-[2-({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]piperidin-2-yl}methanol
• 别名: {1-[2-({[8-methyl-2-(1-piperidinylcarbonyl)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: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0639458
• LogD (pH = 7.4): 0.23528965
• Log P: 1.5242053
• 摩尔折射率: 120.8685 cm^3
• 极化性: 45.88543 Å^3
• 极化表面积: 73.11 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: 6
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.82
• 极化表面积: 73.11 Å^2
• 可自由旋转的化学键: 7