1-({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-N-methylpyrrolidine-3-carboxamide

• ChemBase ID: 486232
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: c1(c(c(CN2CCN(CC2)C)cc(c1)C)C)CN1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1cc(C)cc(c1C)CN1CCN(CC1)C
• InChI: InChI=1S/C21H34N4O/c1-16-11-19(14-24-9-7-23(4)8-10-24)17(2)20(12-16)15-25-6-5-18(13-25)21(26)22-3/h11-12,18H,5-10,13-15H2,1-4H3,(H,22,26)
• InChIKey: CYIPWYVVEBISPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.13139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.248638
• LogD (pH = 7.4): -1.2359157
• Log P: 1.9311846
• Molar Refractivity: 109.6217 cm^3
• Polarizability: 42.135963 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -3.35
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 5