1-[(3-methylphenyl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 541999
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: C(=O)(c1c(OC2CCN(Cc3cc(ccc3)C)CC2)cccc1)N1CCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCC1
• InChI: InChI=1S/C24H30N2O2/c1-19-7-6-8-20(17-19)18-25-15-11-21(12-16-25)28-23-10-3-2-9-22(23)24(27)26-13-4-5-14-26/h2-3,6-10,17,21H,4-5,11-16,18H2,1H3
• InChIKey: GIAGABIVKHGSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-[(3-methylphenyl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-(3-methylbenzyl)-4-[2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.83221793
• LogD (pH = 7.4): 2.5640368
• Log P: 3.784065
• Molar Refractivity: 114.0389 cm^3
• Polarizability: 43.69088 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: 3.81
• LOG S: -4.61
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5