N-(6-phenoxypyridin-3-yl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-2-carboxamide

• ChemBase ID: 688093
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1cnc(nc1)CCC
• Canonical SMILES: CCCc1ncc(cn1)CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-2-8-23-26-15-19(16-27-23)18-30-14-7-6-11-22(30)25(31)29-20-12-13-24(28-17-20)32-21-9-4-3-5-10-21/h3-5,9-10,12-13,15-17,22H,2,6-8,11,14,18H2,1H3,(H,29,31)
• InChIKey: LIWRKWAGODORBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-phenoxypyridin-3-yl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-2-carboxamide
• IUPAC Traditional name: N-(6-phenoxypyridin-3-yl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-2-carboxamide
• Synonyms: N-(6-phenoxy-3-pyridinyl)-1-[(2-propyl-5-pyrimidinyl)methyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.361514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6265836
• LogD (pH = 7.4): 4.3629694
• Log P: 4.388373
• Molar Refractivity: 125.7639 cm^3
• Polarizability: 47.896164 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.66
• LOG S: -5.01
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6