3-(furan-2-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase ID: 613733
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: N1(C(=O)CCc2occc2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)CCc1ccco1
• InChI: InChI=1S/C18H22N2O3/c21-18(9-8-16-7-4-12-22-16)20-11-3-6-17(13-20)23-14-15-5-1-2-10-19-15/h1-2,4-5,7,10,12,17H,3,6,8-9,11,13-14H2
• InChIKey: QKFHQCIUZPDPQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(furan-2-yl)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]propan-1-one
• Synonyms: 2-[({1-[3-(2-furyl)propanoyl]-3-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5990336
• LogD (pH = 7.4): 1.6070696
• Log P: 1.6071731
• Molar Refractivity: 86.3153 cm^3
• Polarizability: 33.63561 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.78
• LOG S: -1.71
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6