N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase ID: 359006
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(c2OCCc2ccc1)C(=O)NCC1CN(Cc2nc[nH]c2)CCC1
• Canonical SMILES: O=C(c1cccc2c1OCC2)NCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H24N4O2/c24-19(17-5-1-4-15-6-8-25-18(15)17)21-9-14-3-2-7-23(11-14)12-16-10-20-13-22-16/h1,4-5,10,13-14H,2-3,6-9,11-12H2,(H,20,22)(H,21,24)
• InChIKey: XKRWLKVNCACWGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC Traditional name: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• Synonyms: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.886074
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.710865
• LogD (pH = 7.4): 0.7808561
• Log P: 1.1462181
• Molar Refractivity: 97.0214 cm^3
• Polarizability: 36.811844 Å^3
• Polar Surface Area: 70.25 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: 0.56
• LOG S: -2.16
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5