2-methoxy-N-{3-[4-({[4-(1H-pyrazol-1-yl)phenyl]methyl}amino)piperidin-1-yl]phenyl}benzamide

• ChemBase ID: 625044
• Molecular Formular: C29H31N5O2
• Molecular Mass: 481.58874
• Monoisotopic Mass: 481.24777526
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(NCc3ccc(n4nccc4)cc3)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C29H31N5O2/c1-36-28-9-3-2-8-27(28)29(35)32-24-6-4-7-26(20-24)33-18-14-23(15-19-33)30-21-22-10-12-25(13-11-22)34-17-5-16-31-34/h2-13,16-17,20,23,30H,14-15,18-19,21H2,1H3,(H,32,35)
• InChIKey: SJYZKLXAKLTEPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982465
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2652797
• LogD (pH = 7.4): 2.1684039
• Log P: 4.469553
• Molar Refractivity: 145.614 cm^3
• Polarizability: 55.131935 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.38
• LOG S: -6.88
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7