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

• ChemBase ID: 667170
• Molecular Formular: C22H37N3
• Molecular Mass: 343.54928
• Monoisotopic Mass: 343.2987482
• SMILES: c1(c(c(CN2CCC(CC2)C)cc(c1)C)C)CN1CC(N(CC1)C)C
• Canonical SMILES: CC1CCN(CC1)Cc1cc(C)cc(c1C)CN1CCN(C(C1)C)C
• InChI: InChI=1S/C22H37N3/c1-17-6-8-24(9-7-17)15-21-12-18(2)13-22(20(21)4)16-25-11-10-23(5)19(3)14-25/h12-13,17,19H,6-11,14-16H2,1-5H3
• InChIKey: ZMIRHZXAXZAZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1036959
• LogD (pH = 7.4): 0.84731466
• Log P: 4.283962
• Molar Refractivity: 110.3853 cm^3
• Polarizability: 42.82991 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: 3.36
• LOG S: -3.57
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4