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

• ChemBase ID: 841819
• Molecular Formular: C23H31N3OS
• Molecular Mass: 397.57674
• Monoisotopic Mass: 397.21878363
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(CC2)NCCc2sccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCc1cccs1)NC1CCCC1
• InChI: InChI=1S/C23H31N3OS/c27-23(25-20-4-1-2-5-20)18-7-9-21(10-8-18)26-15-12-19(13-16-26)24-14-11-22-6-3-17-28-22/h3,6-10,17,19-20,24H,1-2,4-5,11-16H2,(H,25,27)
• InChIKey: OLXYKNYKOUUXII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 2
• Log P: 3.79
• LOG S: -6.09

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.793376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8582169
• LogD (pH = 7.4): 1.5244532
• Log P: 4.080082
• Molar Refractivity: 117.3992 cm^3
• Polarizability: 44.629414 Å^3
• Polar Surface Area: 44.37 Å^2