N-[(3-methoxyphenyl)methyl]-3-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 541040
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(Cc2cncnc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1cncnc1
• InChI: InChI=1S/C21H28N4O2/c1-27-20-6-2-4-18(10-20)13-24-21(26)8-7-17-5-3-9-25(14-17)15-19-11-22-16-23-12-19/h2,4,6,10-12,16-17H,3,5,7-9,13-15H2,1H3,(H,24,26)
• InChIKey: UUKDQMKHPAQPRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-methoxybenzyl)-3-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.32495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6724621
• LogD (pH = 7.4): 1.0871683
• Log P: 1.7589021
• Molar Refractivity: 106.5407 cm^3
• Polarizability: 41.065323 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.77
• LOG S: -2.54
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8