N-methyl-1-(2-phenylethyl)-N-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine

• ChemBase ID: 361214
• Molecular Formular: C25H32N4
• Molecular Mass: 388.54838
• Monoisotopic Mass: 388.26269704
• SMILES: n1(nccc1)Cc1ccc(CN(C2CN(CCc3ccccc3)CCC2)C)cc1
• Canonical SMILES: CN(C1CCCN(C1)CCc1ccccc1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C25H32N4/c1-27(19-23-10-12-24(13-11-23)20-29-17-6-15-26-29)25-9-5-16-28(21-25)18-14-22-7-3-2-4-8-22/h2-4,6-8,10-13,15,17,25H,5,9,14,16,18-21H2,1H3
• InChIKey: OOZMGHJUTKXETE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-(2-phenylethyl)-N-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-methyl-1-(2-phenylethyl)-N-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• Synonyms: N-methyl-1-(2-phenylethyl)-N-[4-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6536532
• LogD (pH = 7.4): 2.2474883
• Log P: 4.564319
• Molar Refractivity: 132.7146 cm^3
• Polarizability: 46.971886 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.84
• LOG S: -3.71
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 8