dimethyl({2-[4-(piperidine-1-carbonyl)phenoxy]phenyl}methyl)amine

• ChemBase ID: 709933
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C(=O)(N1CCCCC1)c1ccc(Oc2c(CN(C)C)cccc2)cc1
• Canonical SMILES: CN(Cc1ccccc1Oc1ccc(cc1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C21H26N2O2/c1-22(2)16-18-8-4-5-9-20(18)25-19-12-10-17(11-13-19)21(24)23-14-6-3-7-15-23/h4-5,8-13H,3,6-7,14-16H2,1-2H3
• InChIKey: VJSFOJDQNMMNRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({2-[4-(piperidine-1-carbonyl)phenoxy]phenyl}methyl)amine
• IUPAC Traditional name: dimethyl({2-[4-(piperidine-1-carbonyl)phenoxy]phenyl}methyl)amine
• Synonyms: N,N-dimethyl-1-{2-[4-(piperidin-1-ylcarbonyl)phenoxy]phenyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.88338745
• LogD (pH = 7.4): 2.6568732
• Log P: 3.5632882
• Molar Refractivity: 101.8553 cm^3
• Polarizability: 39.02309 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: 3.44
• LOG S: -4.61
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5