N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine

• ChemBase ID: 586868
• Molecular Formular: C28H35N5O2
• Molecular Mass: 473.6098
• Monoisotopic Mass: 473.27907539
• SMILES: C(=O)(N1CCOCC1)c1ccc(N2CCC(NC(CCn3cncc3)c3ccccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NC(c1ccccc1)CCn1cncc1)N1CCOCC1
• InChI: InChI=1S/C28H35N5O2/c34-28(33-18-20-35-21-19-33)24-6-8-26(9-7-24)32-15-10-25(11-16-32)30-27(23-4-2-1-3-5-23)12-14-31-17-13-29-22-31/h1-9,13,17,22,25,27,30H,10-12,14-16,18-21H2
• InChIKey: PXXQJMQKMFNLMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-[3-(imidazol-1-yl)-1-phenylpropyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• Synonyms: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1-[4-(4-morpholinylcarbonyl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1892805
• LogD (pH = 7.4): 0.072689354
• Log P: 2.5556667
• Molar Refractivity: 139.678 cm^3
• Polarizability: 53.07959 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.65
• LOG S: -4.84
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 8