3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 669372
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: c1(oc2c(c1)cccc2)CN1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C21H28N2O2/c24-21(23-11-3-4-12-23)8-7-17-9-13-22(14-10-17)16-19-15-18-5-1-2-6-20(18)25-19/h1-2,5-6,15,17H,3-4,7-14,16H2
• InChIKey: FTYBRYUMYIKQGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 1-(1-benzofuran-2-ylmethyl)-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): -0.52480197
• LogD (pH = 7.4): 0.99011666
• Log P: 2.746255
• Molar Refractivity: 100.0339 cm^3
• Polarizability: 39.940857 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.98
• LOG S: -3.02
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3