methyl 3-{[4-(3-hydroxyphenyl)piperazine-1-carbonyl]amino}-4-methylbenzoate

• ChemBase ID: 434657
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: C(=O)(N1CCN(c2cc(O)ccc2)CC1)Nc1cc(C(=O)OC)ccc1C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N1CCN(CC1)c1cccc(c1)O)C
• InChI: InChI=1S/C20H23N3O4/c1-14-6-7-15(19(25)27-2)12-18(14)21-20(26)23-10-8-22(9-11-23)16-4-3-5-17(24)13-16/h3-7,12-13,24H,8-11H2,1-2H3,(H,21,26)
• InChIKey: PHKWATKZWGTNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[4-(3-hydroxyphenyl)piperazine-1-carbonyl]amino}-4-methylbenzoate
• IUPAC Traditional name: methyl 3-[4-(3-hydroxyphenyl)piperazine-1-carbonylamino]-4-methylbenzoate
• Synonyms: methyl 3-({[4-(3-hydroxyphenyl)piperazin-1-yl]carbonyl}amino)-4-methylbenzoate

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 104.9871 cm^3
• Polarizability: 38.681194 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.768845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2759483
• LogD (pH = 7.4): 3.2744875
• Log P: 3.2763357

供应商提供(Chembridge)

• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -3.71