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

• ChemBase ID: 343208
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: C(=O)(Nc1ccc(N2CCC(CC2)NCCc2occc2)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCCc1ccco1
• InChI: InChI=1S/C23H31N3O2/c27-23(18-4-1-2-5-18)25-20-7-9-21(10-8-20)26-15-12-19(13-16-26)24-14-11-22-6-3-17-28-22/h3,6-10,17-19,24H,1-2,4-5,11-16H2,(H,25,27)
• InChIKey: HLVCGDBKSGWPCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.575063
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27146107
• LogD (pH = 7.4): 1.2006801
• Log P: 3.4763713
• Molar Refractivity: 113.9761 cm^3
• Polarizability: 43.054802 Å^3
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.42
• LOG S: -5.21
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 7