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

• ChemBase ID: 537491
• Molecular Formular: C28H33N3O2
• Molecular Mass: 443.58052
• Monoisotopic Mass: 443.25727731
• SMILES: C(=O)(C1CC1)Nc1cc(N2CCC(CC2)NCCC(c2occc2)c2ccccc2)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCCC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C28H33N3O2/c32-28(22-11-12-22)30-24-8-4-9-25(20-24)31-17-14-23(15-18-31)29-16-13-26(27-10-5-19-33-27)21-6-2-1-3-7-21/h1-10,19-20,22-23,26,29H,11-18H2,(H,30,32)
• InChIKey: WJWBCNOQLNTOCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 4.6033735
• Molar Refractivity: 133.9853 cm^3
• Polarizability: 50.817818 Å^3
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.945285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3740039
• LogD (pH = 7.4): 1.949404

供应商提供(Chembridge)

• Log P: 4.12
• LOG S: -6.7
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 9
• H Acceptors: 3
• H Donor: 2