N-[2-(4-methoxyphenyl)phenyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 346083
• Molecular Formular: C27H34N4O2
• Molecular Mass: 446.58446
• Monoisotopic Mass: 446.26817635
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC(C1)C(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C27H34N4O2/c1-4-15-31-20(2)23(17-28-31)19-30-16-7-8-22(18-30)27(32)29-26-10-6-5-9-25(26)21-11-13-24(33-3)14-12-21/h5-6,9-14,17,22H,4,7-8,15-16,18-19H2,1-3H3,(H,29,32)
• InChIKey: DYQBWWMEEZQGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)phenyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)phenyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxamide
• Synonyms: N-(4'-methoxy-2-biphenylyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.338072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.631013
• LogD (pH = 7.4): 3.3654392
• Log P: 4.5742683
• Molar Refractivity: 146.031 cm^3
• Polarizability: 52.313908 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.01
• LOG S: -5.63
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5