2-methyl-5-[4-(pyrrolidin-3-yl)piperazine-1-carbonyl]phenol

• ChemBase ID: 481749
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: C(=O)(N1CCN(CC1)C1CCNC1)c1cc(c(cc1)C)O
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C16H23N3O2/c1-12-2-3-13(10-15(12)20)16(21)19-8-6-18(7-9-19)14-4-5-17-11-14/h2-3,10,14,17,20H,4-9,11H2,1H3
• InChIKey: KBKVWRKYPBNHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[4-(pyrrolidin-3-yl)piperazine-1-carbonyl]phenol
• IUPAC Traditional name: 2-methyl-5-[4-(pyrrolidin-3-yl)piperazine-1-carbonyl]phenol
• Synonyms: 2-methyl-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)carbonyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.186078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.347068
• LogD (pH = 7.4): -1.7720366
• Log P: -0.23117499
• Molar Refractivity: 83.293 cm^3
• Polarizability: 31.856934 Å^3
• Polar Surface Area: 55.81 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: -0.02
• LOG S: -2.02
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 2