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

• ChemBase编号: 525847
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NC(CO)CC)cc1
• Canonical SMILES: CCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)CO
• InChI: InChI=1S/C20H26N4O3/c1-2-16(14-25)23-19-6-5-15(12-22-19)20(26)24-10-7-17(8-11-24)27-18-4-3-9-21-13-18/h3-6,9,12-13,16-17,25H,2,7-8,10-11,14H2,1H3,(H,22,23)
• InChIKey: SWGSOIRQMKJGOD-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)butan-1-ol
• IUPAC传统名: 2-({5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}amino)butan-1-ol
• 别名: 2-[(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-yl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.106026
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6211317
• LogD (pH = 7.4): 0.8017176
• Log P: 0.80433565
• 摩尔折射率: 104.3426 cm^3
• 极化性: 39.25669 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.99
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7