N-[1-(1H-imidazol-2-yl)ethyl]-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 732425
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NC(c2ncc[nH]2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC(c1ncc[nH]1)C)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H24N6O2/c1-15(20-23-9-10-24-20)26-19-5-4-16(13-25-19)21(28)27-11-6-17(7-12-27)29-18-3-2-8-22-14-18/h2-5,8-10,13-15,17H,6-7,11-12H2,1H3,(H,23,24)(H,25,26)
• InChIKey: ZTFFVFPGTHWSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.540891
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.035066508
• LogD (pH = 7.4): 0.7793705
• Log P: 0.80327404
• Molar Refractivity: 110.4958 cm^3
• Polarizability: 41.35962 Å^3
• Polar Surface Area: 96.03 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: 0.64
• LOG S: -2.61
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 6