dimethyl({2-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]phenyl}methyl)amine

• ChemBase ID: 539357
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(c2c(CN(C)C)cccc2)ncc1
• Canonical SMILES: CN(Cc1ccccc1c1nccc(c1)C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C20H26N4O/c1-22(2)15-17-6-4-5-7-18(17)19-14-16(8-9-21-19)20(25)24-12-10-23(3)11-13-24/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: XOGNURZKSTVOLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({2-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]phenyl}methyl)amine
• IUPAC Traditional name: dimethyl({2-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]phenyl}methyl)amine
• Synonyms: N,N-dimethyl-1-(2-{4-[(4-methylpiperazin-1-yl)carbonyl]pyridin-2-yl}phenyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7352042
• LogD (pH = 7.4): -0.111183874
• Log P: 1.8751578
• Molar Refractivity: 102.1299 cm^3
• Polarizability: 40.309586 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.75
• LOG S: -2.31
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4