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

• ChemBase ID: 629374
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccn1)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N5O2/c27-20(10-13-26-19-9-2-1-8-18(19)24-21(26)28)23-17-7-5-12-25(15-17)14-16-6-3-4-11-22-16/h1-4,6,8-9,11,17H,5,7,10,12-15H2,(H,23,27)(H,24,28)
• InChIKey: IOZKTMCVEZTZBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.911328
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09704521
• LogD (pH = 7.4): 1.3015789
• Log P: 1.39462
• Molar Refractivity: 107.7774 cm^3
• Polarizability: 41.035122 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -3.4
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 6