1-[(3-methoxyphenyl)methyl]-4-(piperidin-4-yl)piperazin-2-one

• ChemBase ID: 328895
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(C(=O)CN(CC1)C1CCNCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C1CCNCC1
• InChI: InChI=1S/C17H25N3O2/c1-22-16-4-2-3-14(11-16)12-20-10-9-19(13-17(20)21)15-5-7-18-8-6-15/h2-4,11,15,18H,5-10,12-13H2,1H3
• InChIKey: QJPVFDANTZRLBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-4-(piperidin-4-yl)piperazin-2-one
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-4-(piperidin-4-yl)piperazin-2-one
• Synonyms: 1-(3-methoxybenzyl)-4-piperidin-4-ylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 86.9515 cm^3
• Polarizability: 34.061207 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2082026
• LogD (pH = 7.4): -2.347709
• Log P: 0.3475974

供应商提供(Chembridge)

• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.37