(3R,4R)-4-(azepan-1-yl)-1-{[2-(furan-2-yl)phenyl]methyl}piperidin-3-ol

• ChemBase ID: 409400
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1(C[C@H]([C@H](N2CCCCCC2)CC1)O)Cc1c(c2occc2)cccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C22H30N2O2/c25-21-17-23(14-11-20(21)24-12-5-1-2-6-13-24)16-18-8-3-4-9-19(18)22-10-7-15-26-22/h3-4,7-10,15,20-21,25H,1-2,5-6,11-14,16-17H2/t20-,21-/m1/s1
• InChIKey: QDPUVJULHGAULD-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-{[2-(furan-2-yl)phenyl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-{[2-(furan-2-yl)phenyl]methyl}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-[2-(2-furyl)benzyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5110705
• LogD (pH = 7.4): 0.3565677
• Log P: 3.2535608
• Molar Refractivity: 105.419 cm^3
• Polarizability: 42.500557 Å^3
• Polar Surface Area: 39.85 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: 4.3
• LOG S: -2.56
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 4