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

• ChemBase ID: 471994
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}amino)propane-1,2-diol
• IUPAC Traditional name: 3-({5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}amino)propane-1,2-diol
• Synonyms: 3-[(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-yl)amino]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.991707
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.9554185
• LogD (pH = 7.4): -0.7678345
• Log P: -0.7650967
• Molar Refractivity: 101.3623 cm^3
• Polarizability: 38.069023 Å^3
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.83
• LOG S: -2.52
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 7