3-{4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazin-1-yl}phenol

• ChemBase ID: 638768
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N1CCN(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)N1CCN(CC1)C(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C21H27N3O3/c25-19-6-1-5-18(14-19)23-9-11-24(12-10-23)21(26)17-4-2-8-22(15-17)16-20-7-3-13-27-20/h1,3,5-7,13-14,17,25H,2,4,8-12,15-16H2
• InChIKey: SAHDFUHNRLLBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazin-1-yl}phenol
• IUPAC Traditional name: 3-{4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazin-1-yl}phenol
• Synonyms: 3-(4-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-1-piperazinyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.794895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64477324
• LogD (pH = 7.4): 1.0937468
• Log P: 2.0783834
• Molar Refractivity: 105.3646 cm^3
• Polarizability: 40.06668 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -3.13
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4