N,1,3-trimethyl-N-[1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 440306
• Molecular Formular: C28H36N4OS
• Molecular Mass: 476.67664
• Monoisotopic Mass: 476.26098279
• SMILES: c1(C(=O)N(C(C2CCN(Cc3ccc(SC)cc3)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C28H36N4OS/c1-21-18-27(31(3)29-21)28(33)30(2)26(19-22-8-6-5-7-9-22)24-14-16-32(17-15-24)20-23-10-12-25(34-4)13-11-23/h5-13,18,24,26H,14-17,19-20H2,1-4H3
• InChIKey: OFSSATNUSVMOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1,3-trimethyl-N-[1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N,2,5-trimethyl-N-[1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]pyrazole-3-carboxamide
• Synonyms: N,1,3-trimethyl-N-(1-{1-[4-(methylthio)benzyl]-4-piperidinyl}-2-phenylethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.4
• LOG S: -5.75
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 154.9806 cm^3
• Polarizability: 54.958855 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8745484
• LogD (pH = 7.4): 3.6400228
• Log P: 4.663468