3-({5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}amino)propane-1,2-diol

• ChemBase编号: 471994
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCC(O)CO)cc1
• Canonical SMILES: OCC(CNc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1)O
• InChI: InChI=1S/C19H24N4O4/c24-13-15(25)11-22-18-4-3-14(10-21-18)19(26)23-8-5-16(6-9-23)27-17-2-1-7-20-12-17/h1-4,7,10,12,15-16,24-25H,5-6,8-9,11,13H2,(H,21,22)
• InChIKey: PFFIGOBKZZKJDP-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)propane-1,2-diol
• IUPAC传统名: 3-({5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}amino)propane-1,2-diol
• 别名: 3-[(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-yl)amino]propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.991707
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.9554185
• LogD (pH = 7.4): -0.7678345
• Log P: -0.7650967
• 摩尔折射率: 101.3623 cm^3
• 极化性: 38.069023 Å^3
• 极化表面积: 107.81 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: 3
• Log P: -0.83
• LOG S: -2.52
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 7