1-(6-methylpyrimidin-4-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase ID: 494449
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: N1(c2cc(ncn2)C)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ncnc(c1)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H23N5O2/c1-16-12-21(25-15-24-16)27-11-5-6-17(14-27)22(28)26-19-8-2-3-9-20(19)29-18-7-4-10-23-13-18/h2-4,7-10,12-13,15,17H,5-6,11,14H2,1H3,(H,26,28)
• InChIKey: LXYKYINBHNKDSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyrimidin-4-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(6-methylpyrimidin-4-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(6-methylpyrimidin-4-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.217191
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.205633
• LogD (pH = 7.4): 2.813495
• Log P: 2.8295417
• Molar Refractivity: 112.645 cm^3
• Polarizability: 41.980923 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -3.82
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5