1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 711350
• Molecular Formular: C27H32N4O
• Molecular Mass: 428.56918
• Monoisotopic Mass: 428.25761166
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C)C
• InChI: InChI=1S/C27H32N4O/c1-4-14-31-19-25(21(3)29-31)18-30-15-12-23(13-16-30)27(32)28-26-10-8-22(9-11-26)24-7-5-6-20(2)17-24/h4-11,17,19,23H,1,12-16,18H2,2-3H3,(H,28,32)
• InChIKey: TZLZEBCRINFRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(3'-methyl-4-biphenylyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1679633
• LogD (pH = 7.4): 3.940525
• Log P: 4.873182
• Molar Refractivity: 144.0949 cm^3
• Polarizability: 51.43682 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.5
• LOG S: -6.57
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7