methyl 2-[1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3-oxopiperazin-2-yl]acetate

• ChemBase ID: 603451
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: N1(C(C(=O)NCC1)CC(=O)OC)Cc1c(OCC(=C)C)c(OC)ccc1
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1cccc(c1OCC(=C)C)OC
• InChI: InChI=1S/C19H26N2O5/c1-13(2)12-26-18-14(6-5-7-16(18)24-3)11-21-9-8-20-19(23)15(21)10-17(22)25-4/h5-7,15H,1,8-12H2,2-4H3,(H,20,23)
• InChIKey: KNAXLGLQTLJTGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3-oxopiperazin-2-yl]acetate
• IUPAC Traditional name: methyl 2-[1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3-oxopiperazin-2-yl]acetate
• Synonyms: methyl (1-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}-3-oxopiperazin-2-yl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.699944
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1804962
• LogD (pH = 7.4): 1.3669676
• Log P: 1.3699493
• Molar Refractivity: 97.1047 cm^3
• Polarizability: 38.170807 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.7
• LOG S: -4.15
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9