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

• ChemBase ID: 534253
• Molecular Formular: C27H33N5O
• Molecular Mass: 443.58382
• Monoisotopic Mass: 443.2685107
• SMILES: n1(nccc1)c1ccc(CNC2CCN(c3ccc(C(=O)NC4CCCC4)cc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1ccc(cc1)n1cccn1)NC1CCCC1
• InChI: InChI=1S/C27H33N5O/c33-27(30-24-4-1-2-5-24)22-8-12-25(13-9-22)31-18-14-23(15-19-31)28-20-21-6-10-26(11-7-21)32-17-3-16-29-32/h3,6-13,16-17,23-24,28H,1-2,4-5,14-15,18-20H2,(H,30,33)
• InChIKey: IRLRZFDMAJMGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.793376
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.76232123
• LogD (pH = 7.4): 1.6632369
• Log P: 3.9643576
• Molar Refractivity: 134.0056 cm^3
• Polarizability: 51.313652 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.13
• LOG S: -6.99
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7