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

• ChemBase编号: 458739
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCCCO)cc1
• Canonical SMILES: OCCCNc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H24N4O3/c24-12-2-9-21-18-5-4-15(13-22-18)19(25)23-10-6-16(7-11-23)26-17-3-1-8-20-14-17/h1,3-5,8,13-14,16,24H,2,6-7,9-12H2,(H,21,22)
• InChIKey: UBFSRMVYOSVKFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9330635
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.27141985
• LogD (pH = 7.4): -0.07764749
• Log P: -0.07480202
• 摩尔折射率: 100.2652 cm^3
• 极化性: 37.420174 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: 0.15
• LOG S: -3.24
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7