1-[3-(3-methoxyphenyl)phenyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]piperidin-4-amine

• ChemBase ID: 504801
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: c1(cn(nc1)C)C(NC1CCN(c2cc(c3cc(OC)ccc3)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)N1CCC(CC1)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C24H30N4O/c1-18(21-16-25-27(2)17-21)26-22-10-12-28(13-11-22)23-8-4-6-19(14-23)20-7-5-9-24(15-20)29-3/h4-9,14-18,22,26H,10-13H2,1-3H3
• InChIKey: PDJYHCQVOXYSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-methoxyphenyl)phenyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-[3-(3-methoxyphenyl)phenyl]-N-[1-(1-methylpyrazol-4-yl)ethyl]piperidin-4-amine
• Synonyms: 1-(3'-methoxy-3-biphenylyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6370153
• LogD (pH = 7.4): 1.9407638
• Log P: 3.7835102
• Molar Refractivity: 130.1772 cm^3
• Polarizability: 46.839466 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -4.4
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 6