1-[(1-ethylpiperidin-2-yl)methyl]-4-(4-methylphenoxy)piperidine

• ChemBase ID: 535851
• Molecular Formular: C20H32N2O
• Molecular Mass: 316.48088
• Monoisotopic Mass: 316.25146365
• SMILES: N1(C(CN2CCC(Oc3ccc(cc3)C)CC2)CCCC1)CC
• Canonical SMILES: CCN1CCCCC1CN1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C20H32N2O/c1-3-22-13-5-4-6-18(22)16-21-14-11-20(12-15-21)23-19-9-7-17(2)8-10-19/h7-10,18,20H,3-6,11-16H2,1-2H3
• InChIKey: HTKRWUFTNVVADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethylpiperidin-2-yl)methyl]-4-(4-methylphenoxy)piperidine
• IUPAC Traditional name: 1-[(1-ethylpiperidin-2-yl)methyl]-4-(4-methylphenoxy)piperidine
• Synonyms: 1-ethyl-2-{[4-(4-methylphenoxy)-1-piperidinyl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.35037488
• LogD (pH = 7.4): 1.1756439
• Log P: 3.6413877
• Molar Refractivity: 97.5934 cm^3
• Polarizability: 38.341946 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.82
• LOG S: -2.51
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4