N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(carbamoylmethyl)piperidine-4-carboxamide

• ChemBase ID: 346338
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(CC(=O)N)CC2)cc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N5O2/c22-19(27)13-26-11-9-15(10-12-26)21(28)23-16-7-5-14(6-8-16)20-24-17-3-1-2-4-18(17)25-20/h1-8,15H,9-13H2,(H2,22,27)(H,23,28)(H,24,25)
• InChIKey: LIYMUGLCLJRCRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(carbamoylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(carbamoylmethyl)piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.520008
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.29237345
• LogD (pH = 7.4): 1.414379
• Log P: 1.6796511
• Molar Refractivity: 118.5662 cm^3
• Polarizability: 42.85319 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.83
• LOG S: -3.52
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5