N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 594841
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: n1c([nH]c2c1cccc2)CN1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H24N4O3/c27-22(16-7-8-19-20(10-16)29-14-28-19)23-11-15-4-3-9-26(12-15)13-21-24-17-5-1-2-6-18(17)25-21/h1-2,5-8,10,15H,3-4,9,11-14H2,(H,23,27)(H,24,25)
• InChIKey: YVJNFEKIKVYGBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{[1-(1H-benzimidazol-2-ylmethyl)-3-piperidinyl]methyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480138
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4828293
• LogD (pH = 7.4): 2.0269067
• Log P: 2.283657
• Molar Refractivity: 108.8204 cm^3
• Polarizability: 43.218357 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.54
• LOG S: -3.74
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 5