1-(5-methoxyfuran-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase ID: 820732
• Molecular Formular: C16H24N2O4
• Molecular Mass: 308.37276
• Monoisotopic Mass: 308.17360726
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C16H24N2O4/c1-21-14-6-5-13(22-14)15(19)18-10-4-7-16(20,12-18)11-17-8-2-3-9-17/h5-6,20H,2-4,7-12H2,1H3
• InChIKey: CPNFOLKXAKUIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methoxyfuran-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: 1-(5-methoxyfuran-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• Synonyms: 1-(5-methoxy-2-furoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.021462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.911581
• LogD (pH = 7.4): -1.436511
• Log P: 0.38677785
• Molar Refractivity: 81.9904 cm^3
• Polarizability: 31.70712 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -2.84
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 4