3-(1H-1,3-benzodiazol-1-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}propanamide

• ChemBase ID: 769570
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1cn(c2c1cccc2)CCC(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(CCn1cnc2c1cccc2)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H24N6O/c27-19(8-12-26-15-24-17-6-1-2-7-18(17)26)23-13-16-5-3-11-25(14-16)20-21-9-4-10-22-20/h1-2,4,6-7,9-10,15-16H,3,5,8,11-14H2,(H,23,27)
• InChIKey: DPLIHENLHIQYIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.459961
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4839022
• LogD (pH = 7.4): 1.7839295
• Log P: 1.790269
• Molar Refractivity: 104.6472 cm^3
• Polarizability: 40.641624 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.62
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6