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

• ChemBase ID: 375952
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CCN(C(C(=O)N)C)CC2)cc1
• Canonical SMILES: NC(=O)C(N1CCC(CC1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H25N5O2/c1-14(20(23)28)27-12-10-16(11-13-27)22(29)24-17-8-6-15(7-9-17)21-25-18-4-2-3-5-19(18)26-21/h2-9,14,16H,10-13H2,1H3,(H2,23,28)(H,24,29)(H,25,26)
• InChIKey: AJPIUJWPOXMYNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.520036
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.0060382714
• LogD (pH = 7.4): 1.824903
• Log P: 2.2484155
• Molar Refractivity: 123.0601 cm^3
• Polarizability: 44.69785 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: 2.17
• LOG S: -3.91
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5