N-({1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 501515
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: C1(=Cc2c(OC1)ccc(c2)OC)CN1CC(CNC(=O)c2cnccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C23H27N3O3/c1-28-21-6-7-22-20(11-21)10-18(16-29-22)15-26-9-3-4-17(14-26)12-25-23(27)19-5-2-8-24-13-19/h2,5-8,10-11,13,17H,3-4,9,12,14-16H2,1H3,(H,25,27)
• InChIKey: HFFOMUDSMKPPTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: N-({1-[(6-methoxy-2H-chromen-3-yl)methyl]-3-piperidinyl}methyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Polarizability: 43.366776 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.843136
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.73043287
• LogD (pH = 7.4): 1.0472057
• Log P: 1.8590668
• Molar Refractivity: 113.6995 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.95
• LOG S: -3.87