1-[(2-methylphenyl)methyl]-4-(piperidin-3-ylmethyl)piperazine

• ChemBase ID: 316369
• Molecular Formular: C18H29N3
• Molecular Mass: 287.44296
• Monoisotopic Mass: 287.23614794
• SMILES: N1(Cc2c(C)cccc2)CCN(CC2CNCCC2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCN(CC1)CC1CCCNC1
• InChI: InChI=1S/C18H29N3/c1-16-5-2-3-7-18(16)15-21-11-9-20(10-12-21)14-17-6-4-8-19-13-17/h2-3,5,7,17,19H,4,6,8-15H2,1H3
• InChIKey: GMFXSNOKUCVNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methylphenyl)methyl]-4-(piperidin-3-ylmethyl)piperazine
• IUPAC Traditional name: 1-[(2-methylphenyl)methyl]-4-(piperidin-3-ylmethyl)piperazine
• Synonyms: 1-(2-methylbenzyl)-4-(3-piperidinylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5762677
• LogD (pH = 7.4): -1.3969291
• Log P: 2.4210992
• Molar Refractivity: 90.5676 cm^3
• Polarizability: 35.528866 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -1.84
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4