N'-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]butanediamide

• ChemBase ID: 555484
• Molecular Formular: C26H36N4O3
• Molecular Mass: 452.58904
• Monoisotopic Mass: 452.27874103
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)CCC(=O)N)ccc2)CC1
• Canonical SMILES: O=C(CCC(=O)N)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C26H36N4O3/c1-20-6-3-9-24(21(20)2)30-15-13-29(14-16-30)19-22-7-4-8-23(18-22)33-17-5-12-28-26(32)11-10-25(27)31/h3-4,6-9,18H,5,10-17,19H2,1-2H3,(H2,27,31)(H,28,32)
• InChIKey: LVRQCWUKERCSJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]butanediamide
• IUPAC Traditional name: N'-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]succinamide
• Synonyms: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.359542
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40808865
• LogD (pH = 7.4): 2.1226883
• Log P: 2.6217966
• Molar Refractivity: 132.6694 cm^3
• Polarizability: 50.578022 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.01
• LOG S: -3.12
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 11