N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(piperidin-3-yl)benzamide

• ChemBase ID: 779567
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)c1cc(C2CNCCC2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)C1CCCNC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H26N4O/c1-25(15-21-24-19-10-3-4-11-20(19)26(21)2)22(27)17-8-5-7-16(13-17)18-9-6-12-23-14-18/h3-5,7-8,10-11,13,18,23H,6,9,12,14-15H2,1-2H3
• InChIKey: DCMICRQAGFZNRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3-(piperidin-3-yl)benzamide
• Synonyms: N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5474456
• LogD (pH = 7.4): 0.2879396
• Log P: 2.7618308
• Molar Refractivity: 108.0206 cm^3
• Polarizability: 42.469856 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -4.13
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4