2-({5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}amino)ethan-1-ol

• ChemBase编号: 656258
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCCO)cc1
• Canonical SMILES: OCCNc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H22N4O3/c23-11-8-20-17-4-3-14(12-21-17)18(24)22-9-5-15(6-10-22)25-16-2-1-7-19-13-16/h1-4,7,12-13,15,23H,5-6,8-11H2,(H,20,21)
• InChIKey: FRLCGUNIMOVDOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}amino)ethanol
• 别名: 2-[(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-yl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.585695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.32598755
• LogD (pH = 7.4): -0.13751492
• Log P: -0.13476175
• 摩尔折射率: 95.3998 cm^3
• 极化性: 35.58432 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.04
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6