N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 349071
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H28N4O2/c1-13(2)23-9-7-15(8-10-23)18(24)20-12-14-5-6-16-17(11-14)22(4)19(25)21(16)3/h5-6,11,13,15H,7-10,12H2,1-4H3,(H,20,24)
• InChIKey: HBBITKSVBJYLNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1-isopropylpiperidine-4-carboxamide
• Synonyms: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1-isopropylpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.511586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9343312
• LogD (pH = 7.4): -0.6178793
• Log P: 1.440032
• Molar Refractivity: 99.0375 cm^3
• Polarizability: 37.85985 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.16
• LOG S: -2.71
• Polar Surface Area: 59.27 Å^2
• Rotatable Bonds: 4