1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase ID: 474819
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: n1n(c(cc1C)C)CCCN1C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1CCCn1nc(cc1C)C)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C25H31N5O2/c1-19-17-20(2)30(28-19)16-6-15-29-14-4-3-8-24(29)25(31)27-21-9-11-22(12-10-21)32-23-7-5-13-26-18-23/h5,7,9-13,17-18,24H,3-4,6,8,14-16H2,1-2H3,(H,27,31)
• InChIKey: PHFDLQQYGAIFDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• Synonyms: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.691261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9533319
• LogD (pH = 7.4): 2.6681776
• Log P: 3.067864
• Molar Refractivity: 137.9202 cm^3
• Polarizability: 48.17119 Å^3
• Polar Surface Area: 72.28 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: 4.03
• LOG S: -5.5
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8