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

• ChemBase ID: 488905
• Molecular Formular: C30H33N5O
• Molecular Mass: 479.61592
• Monoisotopic Mass: 479.2685107
• SMILES: n1(nccc1)c1cc(CNC2CCN(c3ccc(NC(=O)CCc4ccccc4)cc3)CC2)ccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)n1cccn1)CCc1ccccc1
• InChI: InChI=1S/C30H33N5O/c36-30(15-10-24-6-2-1-3-7-24)33-27-11-13-28(14-12-27)34-20-16-26(17-21-34)31-23-25-8-4-9-29(22-25)35-19-5-18-32-35/h1-9,11-14,18-19,22,26,31H,10,15-17,20-21,23H2,(H,33,36)
• InChIKey: NLTXHLJEBJOXHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.778092
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.835085
• LogD (pH = 7.4): 2.6452832
• Log P: 5.0519586
• Molar Refractivity: 147.8032 cm^3
• Polarizability: 56.350582 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.86
• LOG S: -7.76
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 9