2-methyl-5-[3-(piperidin-1-yl)pyrrolidine-1-carbonyl]phenol

• ChemBase ID: 340493
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(N2CCCCC2)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C17H24N2O2/c1-13-5-6-14(11-16(13)20)17(21)19-10-7-15(12-19)18-8-3-2-4-9-18/h5-6,11,15,20H,2-4,7-10,12H2,1H3
• InChIKey: ALQMTAVBUPYVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[3-(piperidin-1-yl)pyrrolidine-1-carbonyl]phenol
• IUPAC Traditional name: 2-methyl-5-[3-(piperidin-1-yl)pyrrolidine-1-carbonyl]phenol
• Synonyms: 2-methyl-5-[(3-piperidin-1-ylpyrrolidin-1-yl)carbonyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.319465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.65511745
• LogD (pH = 7.4): 1.0680971
• Log P: 1.9326512
• Molar Refractivity: 84.6796 cm^3
• Polarizability: 32.17042 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.47
• LOG S: -1.98
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2