N-[4-(4-{[3-(furan-2-yl)-3-phenylpropyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide

• ChemBase ID: 687395
• Molecular Formular: C29H31N5O2
• Molecular Mass: 481.58874
• Monoisotopic Mass: 481.24777526
• SMILES: C(=O)(c1nccnc1)Nc1ccc(N2CCC(CC2)NCCC(c2occc2)c2ccccc2)cc1
• Canonical SMILES: O=C(c1nccnc1)Nc1ccc(cc1)N1CCC(CC1)NCCC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C29H31N5O2/c35-29(27-21-30-16-17-32-27)33-24-8-10-25(11-9-24)34-18-13-23(14-19-34)31-15-12-26(28-7-4-20-36-28)22-5-2-1-3-6-22/h1-11,16-17,20-21,23,26,31H,12-15,18-19H2,(H,33,35)
• InChIKey: KEZUMTKBEKQYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[3-(furan-2-yl)-3-phenylpropyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[4-(4-{[3-(furan-2-yl)-3-phenylpropyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• Synonyms: N-[4-(4-{[3-(2-furyl)-3-phenylpropyl]amino}-1-piperidinyl)phenyl]-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.161282
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.39663434
• LogD (pH = 7.4): 0.9743727
• Log P: 3.5391319
• Molar Refractivity: 142.5708 cm^3
• Polarizability: 53.79819 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.07
• LOG S: -6.39
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 9