N-(1-methoxypropan-2-yl)-1-[4-(3-methylphenyl)phenyl]piperidin-4-amine

• ChemBase ID: 565779
• Molecular Formular: C22H30N2O
• Molecular Mass: 338.4864
• Monoisotopic Mass: 338.23581359
• SMILES: N1(c2ccc(c3cc(ccc3)C)cc2)CCC(NC(COC)C)CC1
• Canonical SMILES: COCC(NC1CCN(CC1)c1ccc(cc1)c1cccc(c1)C)C
• InChI: InChI=1S/C22H30N2O/c1-17-5-4-6-20(15-17)19-7-9-22(10-8-19)24-13-11-21(12-14-24)23-18(2)16-25-3/h4-10,15,18,21,23H,11-14,16H2,1-3H3
• InChIKey: NHMFMOKLGNLTTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methoxypropan-2-yl)-1-[4-(3-methylphenyl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-(1-methoxypropan-2-yl)-1-[4-(3-methylphenyl)phenyl]piperidin-4-amine
• Synonyms: N-(2-methoxy-1-methylethyl)-1-(3'-methyl-4-biphenylyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0392917
• LogD (pH = 7.4): 1.8925673
• Log P: 4.2552943
• Molar Refractivity: 106.2827 cm^3
• Polarizability: 42.34736 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.5
• LOG S: -4.51
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6