4-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase ID: 738920
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(c2cc(C(=O)NC(C)C)ncc2)CC1
• Canonical SMILES: CC(NC(=O)c1nccc(c1)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H25N5O2/c1-14(2)23-20(27)18-13-16(7-10-22-18)25-11-8-15(9-12-25)26-19-6-4-3-5-17(19)24-21(26)28/h3-7,10,13-15H,8-9,11-12H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: AQGGRMSWYHTSFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-isopropyl-4-[4-(2-oxo-3H-1,3-benzodiazol-1-yl)piperidin-1-yl]pyridine-2-carboxamide
• Synonyms: N-isopropyl-4-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-1-piperidinyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.891704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.059749
• LogD (pH = 7.4): 2.1233308
• Log P: 2.1242123
• Molar Refractivity: 109.6739 cm^3
• Polarizability: 40.44157 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.01
• LOG S: -3.29
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 4