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

• ChemBase ID: 819867
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCc2c(nccc2)O)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1cccnc1O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H27N5O3/c27-20-16(2-1-7-22-20)14-23-19-4-3-17(15-24-19)21(28)26-8-5-18(6-9-26)25-10-12-29-13-11-25/h1-4,7,15,18H,5-6,8-14H2,(H,22,27)(H,23,24)
• InChIKey: HHQUHEAFLAEGAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)methyl]pyridin-2-ol
• IUPAC Traditional name: 3-[({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)methyl]pyridin-2-ol
• Synonyms: 3-[({5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}amino)methyl]pyridin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.92753
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2747185
• LogD (pH = 7.4): 0.42299083
• Log P: 0.7268
• Molar Refractivity: 112.5559 cm^3
• Polarizability: 41.900364 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.34
• LOG S: -2.26
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 5