5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-N-(pyridin-4-ylmethyl)pyridin-2-amine

• ChemBase ID: 619667
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCc2ccncc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccncc1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H23N5O2/c28-22(27-12-7-19(8-13-27)29-20-2-1-9-24-16-20)18-3-4-21(26-15-18)25-14-17-5-10-23-11-6-17/h1-6,9-11,15-16,19H,7-8,12-14H2,(H,25,26)
• InChIKey: YARPMBOJLMJCJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-N-(pyridin-4-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-N-(pyridin-4-ylmethyl)pyridin-2-amine
• Synonyms: N-(pyridin-4-ylmethyl)-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.07202
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7670891
• LogD (pH = 7.4): 1.0578655
• Log P: 1.062141
• Molar Refractivity: 111.5632 cm^3
• Polarizability: 41.791206 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -1.78
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6