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

• ChemBase ID: 756880
• Molecular Formular: C27H33N5O
• Molecular Mass: 443.58382
• Monoisotopic Mass: 443.2685107
• SMILES: n1(nccc1)c1ccc(CNC2CCN(c3ccc(NC(=O)C4CCCC4)cc3)CC2)cc1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C27H33N5O/c33-27(22-4-1-2-5-22)30-24-8-12-25(13-9-24)31-18-14-23(15-19-31)28-20-21-6-10-26(11-7-21)32-17-3-16-29-32/h3,6-13,16-17,22-23,28H,1-2,4-5,14-15,18-20H2,(H,30,33)
• InChIKey: ADAVRCMNWQDTKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2346439
• LogD (pH = 7.4): 2.140794
• Log P: 4.441983
• Molar Refractivity: 135.0815 cm^3
• Polarizability: 51.524826 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.575063

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.23
• LOG S: -6.89
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7