1-{[(1H-1,3-benzodiazol-2-yl)carbamoyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 579590
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN1CC(C(=O)N)CCC1
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C15H19N5O2/c16-14(22)10-4-3-7-20(8-10)9-13(21)19-15-17-11-5-1-2-6-12(11)18-15/h1-2,5-6,10H,3-4,7-9H2,(H2,16,22)(H2,17,18,19,21)
• InChIKey: RYJOGHVFZZWFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(1H-1,3-benzodiazol-2-yl)carbamoyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[(1H-1,3-benzodiazol-2-yl)carbamoyl]methyl}piperidine-3-carboxamide
• Synonyms: 1-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.557819
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3465302
• LogD (pH = 7.4): 0.2159712
• Log P: 0.49503836
• Molar Refractivity: 82.7839 cm^3
• Polarizability: 32.58502 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.21
• LOG S: -2.43
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4