1-(furan-2-ylmethyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 628010
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: n1c(noc1CN(C(=O)C1CN(Cc2occc2)CCC1)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C20H23N5O3/c1-24(14-18-22-19(23-28-18)15-6-8-21-9-7-15)20(26)16-4-2-10-25(12-16)13-17-5-3-11-27-17/h3,5-9,11,16H,2,4,10,12-14H2,1H3
• InChIKey: JHLSWCPYXHMZPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.6019276
• Log P: 1.6782146
• Molar Refractivity: 114.645 cm^3
• Polarizability: 39.87569 Å^3
• Polar Surface Area: 88.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1835754

供应商提供(Chembridge)

• Log P: 1.48
• LOG S: -3.25
• Polar Surface Area: 88.5 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 0