1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase ID: 563215
• Molecular Formular: C24H27N5O2
• Molecular Mass: 417.50348
• Monoisotopic Mass: 417.21647513
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCCCC1C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H27N5O2/c1-2-23-26-14-18(15-27-23)17-29-13-4-3-7-22(29)24(30)28-19-8-10-20(11-9-19)31-21-6-5-12-25-16-21/h5-6,8-12,14-16,22H,2-4,7,13,17H2,1H3,(H,28,30)
• InChIKey: ZWIAZDOWFJKOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• Synonyms: 1-[(2-ethyl-5-pyrimidinyl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.69082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3459942
• LogD (pH = 7.4): 3.2999759
• Log P: 3.3417587
• Molar Refractivity: 120.8494 cm^3
• Polarizability: 46.04952 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.3
• LOG S: -4.07
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6