N-[4-(4-{[1-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide

• ChemBase ID: 830755
• Molecular Formular: C23H31N3OS
• Molecular Mass: 397.57674
• Monoisotopic Mass: 397.21878363
• SMILES: C(=O)(Nc1ccc(N2CCC(NC(c3sccc3)C)CC2)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NC(c1cccs1)C
• InChI: InChI=1S/C23H31N3OS/c1-17(22-7-4-16-28-22)24-20-12-14-26(15-13-20)21-10-8-19(9-11-21)25-23(27)18-5-2-3-6-18/h4,7-11,16-18,20,24H,2-3,5-6,12-15H2,1H3,(H,25,27)
• InChIKey: UXFLUEVVRPGOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[1-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• IUPAC Traditional name: N-[4-(4-{[1-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]cyclopentanecarboxamide
• Synonyms: N-[4-(4-{[1-(2-thienyl)ethyl]amino}-1-piperidinyl)phenyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.575063
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5249621
• LogD (pH = 7.4): 2.711838
• Log P: 4.6856213
• Molar Refractivity: 118.0285 cm^3
• Polarizability: 44.917305 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.13
• LOG S: -5.88
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6