3-(3-methoxybenzoyl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine

• ChemBase ID: 572399
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: n1(nccc1)c1cc(CN2CC(C(=O)c3cc(OC)ccc3)CCC2)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H25N3O2/c1-28-22-10-3-7-19(15-22)23(27)20-8-4-12-25(17-20)16-18-6-2-9-21(14-18)26-13-5-11-24-26/h2-3,5-7,9-11,13-15,20H,4,8,12,16-17H2,1H3
• InChIKey: WDSOLJQJOWJZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxybenzoyl)-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidine
• IUPAC Traditional name: 3-(3-methoxybenzoyl)-1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidine
• Synonyms: (3-methoxyphenyl){1-[3-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.349659
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1178814
• LogD (pH = 7.4): 2.8902266
• Log P: 3.826047
• Molar Refractivity: 111.4706 cm^3
• Polarizability: 43.274643 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.41
• LOG S: -3.87
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5