4-{1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}morpholine

• ChemBase ID: 837539
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: c1(C(=O)N2CC(N3CCOCC3)CCC2)oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C21H33N3O3/c1-2-19-17(15-22-7-3-4-8-22)14-20(27-19)21(25)24-9-5-6-18(16-24)23-10-12-26-13-11-23/h14,18H,2-13,15-16H2,1H3
• InChIKey: GYKJRJOJIROKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}morpholine
• IUPAC Traditional name: 4-{1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}morpholine
• Synonyms: 4-{1-[5-ethyl-4-(1-pyrrolidinylmethyl)-2-furoyl]-3-piperidinyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.821431
• LogD (pH = 7.4): 0.8216596
• Log P: 1.6664715
• Molar Refractivity: 107.3829 cm^3
• Polarizability: 40.98268 Å^3
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.2
• LOG S: -2.96
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 5