N-[(4-fluorophenyl)methyl]-3-(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 437593
• Molecular Formular: C26H31FN4O
• Molecular Mass: 434.5489432
• Monoisotopic Mass: 434.24818985
• SMILES: n1(nccc1)c1cc(c(CN2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)cc1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C26H31FN4O/c1-20-17-25(31-14-2-13-29-31)9-6-23(20)19-30-15-11-21(12-16-30)5-10-26(32)28-18-22-3-7-24(27)8-4-22/h2-4,6-9,13-14,17,21H,5,10-12,15-16,18-19H2,1H3,(H,28,32)
• InChIKey: LWSHMJIFKSEKQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-(1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-(4-fluorobenzyl)-3-{1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.030108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1046555
• LogD (pH = 7.4): 2.3430727
• Log P: 4.5040717
• Molar Refractivity: 127.1095 cm^3
• Polarizability: 48.831207 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.59
• LOG S: -6.05
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8