2-(2-{[3-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 712227
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: C1(C(=O)N2CCN(CC2)C)NCCN(C1)Cc1c(OCC(=O)O)cccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1NCCN(C1)Cc1ccccc1OCC(=O)O
• InChI: InChI=1S/C19H28N4O4/c1-21-8-10-23(11-9-21)19(26)16-13-22(7-6-20-16)12-15-4-2-3-5-17(15)27-14-18(24)25/h2-5,16,20H,6-14H2,1H3,(H,24,25)
• InChIKey: CHBUYGOCSVNXJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 2-{[3-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]methyl}phenoxyacetic acid
• Synonyms: [2-({3-[(4-methyl-1-piperazinyl)carbonyl]-1-piperazinyl}methyl)phenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.481104
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.0263586
• LogD (pH = 7.4): -2.8686006
• Log P: -2.9465091
• Molar Refractivity: 101.3995 cm^3
• Polarizability: 39.80492 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.15
• LOG S: -3.38
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 6