1-{[2-(furan-2-yl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 585047
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: c1(c2c(CN3CCC(CN4CCCC4)(CC3)O)cccc2)occc1
• Canonical SMILES: OC1(CCN(CC1)Cc1ccccc1c1ccco1)CN1CCCC1
• InChI: InChI=1S/C21H28N2O2/c24-21(17-23-11-3-4-12-23)9-13-22(14-10-21)16-18-6-1-2-7-19(18)20-8-5-15-25-20/h1-2,5-8,15,24H,3-4,9-14,16-17H2
• InChIKey: NTOBMJYOABEOMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(furan-2-yl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 1-{[2-(furan-2-yl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• Synonyms: 1-[2-(2-furyl)benzyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.2875674
• Log P: 2.288385
• Molar Refractivity: 101.3018 cm^3
• Polarizability: 40.65435 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.330437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9379833

供应商提供(Chembridge)

• Log P: 3.1
• LOG S: -3.32
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1