1-[(4-ethynylphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 539790
• Molecular Formular: C25H28N2O2
• Molecular Mass: 388.50202
• Monoisotopic Mass: 388.21507815
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(Cc3ccc(C#C)cc3)CC2)cc1
• Canonical SMILES: C#Cc1ccc(cc1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C25H28N2O2/c1-2-20-5-7-21(8-6-20)19-26-17-13-24(14-18-26)29-23-11-9-22(10-12-23)25(28)27-15-3-4-16-27/h1,5-12,24H,3-4,13-19H2
• InChIKey: HXUVKTHRSXPFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-ethynylphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-[(4-ethynylphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-(4-ethynylbenzyl)-4-[4-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6800681
• LogD (pH = 7.4): 2.4501667
• Log P: 3.421479
• Molar Refractivity: 114.17 cm^3
• Polarizability: 44.498215 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.58
• LOG S: -5.07
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6