2-methyl-5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]phenol

• ChemBase ID: 468631
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1(C(C(=O)N2CCCC2)CNCC1)C(=O)c1cc(c(cc1)C)O
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1ccc(c(c1)O)C)N1CCCC1
• InChI: InChI=1S/C17H23N3O3/c1-12-4-5-13(10-15(12)21)16(22)20-9-6-18-11-14(20)17(23)19-7-2-3-8-19/h4-5,10,14,18,21H,2-3,6-9,11H2,1H3
• InChIKey: FSQRWBYDDDPMRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]phenol
• IUPAC Traditional name: 2-methyl-5-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]phenol
• Synonyms: 2-methyl-5-{[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1982155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8900717
• LogD (pH = 7.4): 0.5084245
• Log P: 0.68131256
• Molar Refractivity: 87.6938 cm^3
• Polarizability: 33.40119 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.13
• LOG S: -2.36
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 2