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

• ChemBase ID: 656258
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585695
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.32598755
• LogD (pH = 7.4): -0.13751492
• Log P: -0.13476175
• Molar Refractivity: 95.3998 cm^3
• Polarizability: 35.58432 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.4
• LOG S: -2.04
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 6