4-({1-[3-(furan-2-yl)phenyl]piperidin-4-yl}amino)butan-1-ol

• ChemBase ID: 533871
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: N1(c2cc(c3occc3)ccc2)CCC(CC1)NCCCCO
• Canonical SMILES: OCCCCNC1CCN(CC1)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C19H26N2O2/c22-13-2-1-10-20-17-8-11-21(12-9-17)18-6-3-5-16(15-18)19-7-4-14-23-19/h3-7,14-15,17,20,22H,1-2,8-13H2
• InChIKey: XMHNEDPKIVVNQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[3-(furan-2-yl)phenyl]piperidin-4-yl}amino)butan-1-ol
• IUPAC Traditional name: 4-({1-[3-(furan-2-yl)phenyl]piperidin-4-yl}amino)butan-1-ol
• Synonyms: 4-({1-[3-(2-furyl)phenyl]piperidin-4-yl}amino)butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9169212
• LogD (pH = 7.4): -0.3905473
• Log P: 2.3197403
• Molar Refractivity: 93.9724 cm^3
• Polarizability: 37.303314 Å^3
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -2.65
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 7