N-(furan-2-ylmethyl)-3-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanamide

• ChemBase ID: 526288
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: n1c(noc1C1CN(CCC(=O)NCc2occc2)CCC1)c1cnccc1
• Canonical SMILES: O=C(NCc1ccco1)CCN1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H23N5O3/c26-18(22-13-17-6-3-11-27-17)7-10-25-9-2-5-16(14-25)20-23-19(24-28-20)15-4-1-8-21-12-15/h1,3-4,6,8,11-12,16H,2,5,7,9-10,13-14H2,(H,22,26)
• InChIKey: YFAPACVJZMBWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanamide
• Synonyms: N-(2-furylmethyl)-3-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.532976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5694783
• LogD (pH = 7.4): 0.13227338
• Log P: 1.6334081
• Molar Refractivity: 114.4477 cm^3
• Polarizability: 39.800514 Å^3
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.21
• LOG S: -3.02
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 7