3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide

• ChemBase ID: 654053
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1ncccn1)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N6O2/c26-17(8-12-25-16-7-2-1-6-15(16)23-19(25)27)22-14-5-3-11-24(13-14)18-20-9-4-10-21-18/h1-2,4,6-7,9-10,14H,3,5,8,11-13H2,(H,22,26)(H,23,27)
• InChIKey: UNVZEXNUCCBOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(2-oxo-3H-1,3-benzodiazol-1-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• Synonyms: 3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.909926
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.450572
• LogD (pH = 7.4): 1.4527144
• Log P: 1.4527432
• Molar Refractivity: 102.9527 cm^3
• Polarizability: 37.944836 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -2.97
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5