4-[3-(hydroxymethyl)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 582863
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: N1(C(=O)c2cc(CO)ccc2)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1cccc(c1)CO
• InChI: InChI=1S/C20H22N2O4/c1-26-18-7-3-4-15(11-18)12-21-8-9-22(13-19(21)24)20(25)17-6-2-5-16(10-17)14-23/h2-7,10-11,23H,8-9,12-14H2,1H3
• InChIKey: VSPWOVNAKCLBMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(hydroxymethyl)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[3-(hydroxymethyl)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 4-[3-(hydroxymethyl)benzoyl]-1-(3-methoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.832588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0175581
• LogD (pH = 7.4): 1.0175582
• Log P: 1.0175582
• Molar Refractivity: 98.5527 cm^3
• Polarizability: 37.42263 Å^3
• Polar Surface Area: 70.08 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: -0.14
• LOG S: -2.98
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5