N-(3,4-dimethylphenyl)-1-(oxan-4-yl)piperidin-3-amine

• ChemBase ID: 517855
• Molecular Formular: C18H28N2O
• Molecular Mass: 288.42772
• Monoisotopic Mass: 288.22016353
• SMILES: N1(CC(Nc2cc(c(cc2)C)C)CCC1)C1CCOCC1
• Canonical SMILES: Cc1ccc(cc1C)NC1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C18H28N2O/c1-14-5-6-16(12-15(14)2)19-17-4-3-9-20(13-17)18-7-10-21-11-8-18/h5-6,12,17-19H,3-4,7-11,13H2,1-2H3
• InChIKey: NGBCDBOVTLQPCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-1-(oxan-4-yl)piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-1-(oxan-4-yl)piperidin-3-amine
• Synonyms: N-(3,4-dimethylphenyl)-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50433886
• LogD (pH = 7.4): 0.6421652
• Log P: 2.9182618
• Molar Refractivity: 90.04 cm^3
• Polarizability: 34.189987 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.8
• LOG S: -3.55
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3