1-[(4-ethoxyphenyl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 671517
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: C(=O)(c1c(OC2CCN(Cc3ccc(cc3)OCC)CC2)cccc1)N1CCCC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCC1
• InChI: InChI=1S/C25H32N2O3/c1-2-29-21-11-9-20(10-12-21)19-26-17-13-22(14-18-26)30-24-8-4-3-7-23(24)25(28)27-15-5-6-16-27/h3-4,7-12,22H,2,5-6,13-19H2,1H3
• InChIKey: IEQAODSWPHECBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-ethoxyphenyl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-[(4-ethoxyphenyl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-(4-ethoxybenzyl)-4-[2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9023669
• LogD (pH = 7.4): 2.674761
• Log P: 3.4697804
• Molar Refractivity: 120.2095 cm^3
• Polarizability: 46.2751 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.75
• LOG S: -4.46
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5