1-methyl-2-phenyl-4-{[1-(propan-2-yl)piperidin-4-yl]methyl}piperazine

• ChemBase ID: 676046
• Molecular Formular: C20H33N3
• Molecular Mass: 315.49612
• Monoisotopic Mass: 315.26744807
• SMILES: N1(C(CN(CC2CCN(CC2)C(C)C)CC1)c1ccccc1)C
• Canonical SMILES: CN1CCN(CC1c1ccccc1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H33N3/c1-17(2)23-11-9-18(10-12-23)15-22-14-13-21(3)20(16-22)19-7-5-4-6-8-19/h4-8,17-18,20H,9-16H2,1-3H3
• InChIKey: XNISGSDFTCOCND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-phenyl-4-{[1-(propan-2-yl)piperidin-4-yl]methyl}piperazine
• IUPAC Traditional name: 4-[(1-isopropylpiperidin-4-yl)methyl]-1-methyl-2-phenylpiperazine
• Synonyms: 4-[(1-isopropylpiperidin-4-yl)methyl]-1-methyl-2-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.4577281
• LogD (pH = 7.4): -0.7659307
• Log P: 3.082319
• Molar Refractivity: 99.7575 cm^3
• Polarizability: 39.302322 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.72
• LOG S: -2.82
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4