1-(furan-2-ylmethyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidine-3-carboxamide

• ChemBase ID: 628276
• Molecular Formular: C15H22N6O2S
• Molecular Mass: 350.43918
• Monoisotopic Mass: 350.15249497
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCSc1nnnn1C
• InChI: InChI=1S/C15H22N6O2S/c1-20-15(17-18-19-20)24-9-6-16-14(22)12-4-2-7-21(10-12)11-13-5-3-8-23-13/h3,5,8,12H,2,4,6-7,9-11H2,1H3,(H,16,22)
• InChIKey: MJHMEXSOQSXAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.899324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0904222
• LogD (pH = 7.4): -0.35656577
• Log P: 0.85460925
• Molar Refractivity: 105.9394 cm^3
• Polarizability: 35.329597 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.58
• LOG S: -2.25
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7