5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-N-(pyridin-2-ylmethyl)pyridin-2-amine

• ChemBase ID: 836976
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCc2ncccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccccn1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H27N5O2/c27-21(26-9-6-19(7-10-26)25-11-13-28-14-12-25)17-4-5-20(23-15-17)24-16-18-3-1-2-8-22-18/h1-5,8,15,19H,6-7,9-14,16H2,(H,23,24)
• InChIKey: XRTFAEVCIJAAAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-N-(pyridin-2-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-N-(pyridin-2-ylmethyl)pyridin-2-amine
• Synonyms: 5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]-N-(pyridin-2-ylmethyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.907364
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4847752
• LogD (pH = 7.4): 0.2137526
• Log P: 0.5173797
• Molar Refractivity: 109.7393 cm^3
• Polarizability: 41.27619 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.03
• LOG S: -2.02
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5