N-[2-methoxy-5-(methylcarbamoyl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 731266
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: C(=O)(N1CC(c2ncncc2)CCC1)Nc1cc(C(=O)NC)ccc1OC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N1CCCC(C1)c1ccncn1)OC
• InChI: InChI=1S/C19H23N5O3/c1-20-18(25)13-5-6-17(27-2)16(10-13)23-19(26)24-9-3-4-14(11-24)15-7-8-21-12-22-15/h5-8,10,12,14H,3-4,9,11H2,1-2H3,(H,20,25)(H,23,26)
• InChIKey: WQEANKVQEWFXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-5-(methylcarbamoyl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[2-methoxy-5-(methylcarbamoyl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• Synonyms: N-{2-methoxy-5-[(methylamino)carbonyl]phenyl}-3-pyrimidin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.701163
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.87485
• LogD (pH = 7.4): 0.87485635
• Log P: 0.87487733
• Molar Refractivity: 102.7274 cm^3
• Polarizability: 38.013073 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.06
• LOG S: -3.25
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 4