N-{3-[4-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)piperidin-1-yl]phenyl}pyridine-3-carboxamide

• ChemBase ID: 387718
• Molecular Formular: C28H39N5O2
• Molecular Mass: 477.64156
• Monoisotopic Mass: 477.31037551
• SMILES: C(=O)(c1cnccc1)Nc1cc(N2CCC(NCC3(N4CCOCC4)CCCCC3)CC2)ccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1cccc(c1)N1CCC(CC1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C28H39N5O2/c34-27(23-6-5-13-29-21-23)31-25-7-4-8-26(20-25)32-14-9-24(10-15-32)30-22-28(11-2-1-3-12-28)33-16-18-35-19-17-33/h4-8,13,20-21,24,30H,1-3,9-12,14-19,22H2,(H,31,34)
• InChIKey: QYQDLIKCYSAJJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)piperidin-1-yl]phenyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{3-[4-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)piperidin-1-yl]phenyl}pyridine-3-carboxamide
• Synonyms: N-{3-[4-({[1-(4-morpholinyl)cyclohexyl]methyl}amino)-1-piperidinyl]phenyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.693545
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.52282435
• LogD (pH = 7.4): 0.3196864
• Log P: 3.1224437
• Molar Refractivity: 142.017 cm^3
• Polarizability: 54.207195 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.82
• LOG S: -4.16
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 7