1-({2,5-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]phenyl}methyl)-4-methylpiperazine

• ChemBase ID: 383705
• Molecular Formular: C21H35N3
• Molecular Mass: 329.5227
• Monoisotopic Mass: 329.28309814
• SMILES: c1(c(c(CN2CCN(CC2)C)cc(c1)C)C)CN1CC(CCC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(C)cc(c1C)CN1CCCC(C1)C
• InChI: InChI=1S/C21H35N3/c1-17-6-5-7-24(14-17)16-21-13-18(2)12-20(19(21)3)15-23-10-8-22(4)9-11-23/h12-13,17H,5-11,14-16H2,1-4H3
• InChIKey: XFROIUOZZLPLOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2,5-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]phenyl}methyl)-4-methylpiperazine
• IUPAC Traditional name: 1-({2,5-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]phenyl}methyl)-4-methylpiperazine
• Synonyms: 1-{2,5-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]benzyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2557096
• LogD (pH = 7.4): 0.6502004
• Log P: 3.9453406
• Molar Refractivity: 105.8895 cm^3
• Polarizability: 40.983143 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: 2.87
• LOG S: -3.05
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4