N-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-1-ethyl-N-methylpiperidin-4-amine

• ChemBase ID: 640573
• Molecular Formular: C23H40N4
• Molecular Mass: 372.5905
• Monoisotopic Mass: 372.3252973
• SMILES: c1(cc(c(cc1C)C)CN1CCN(CC1)C)CN(C1CCN(CC1)CC)C
• Canonical SMILES: CCN1CCC(CC1)N(Cc1cc(CN2CCN(CC2)C)c(cc1C)C)C
• InChI: InChI=1S/C23H40N4/c1-6-26-9-7-23(8-10-26)25(5)17-21-16-22(20(3)15-19(21)2)18-27-13-11-24(4)12-14-27/h15-16,23H,6-14,17-18H2,1-5H3
• InChIKey: XFXNBBUJYNNXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.0791283
• LogD (pH = 7.4): -0.91100717
• Log P: 3.1136158
• Molar Refractivity: 119.4756 cm^3
• Polarizability: 46.195522 Å^3
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.73
• LOG S: -3.24
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 6