N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-3-(piperidin-4-ylmethyl)benzamide

• ChemBase ID: 612075
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)c1cc(CC2CCNCC2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CC1CCNCC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H26N4O/c1-26(15-21-24-19-7-2-3-8-20(19)25-21)22(27)18-6-4-5-17(14-18)13-16-9-11-23-12-10-16/h2-8,14,16,23H,9-13,15H2,1H3,(H,24,25)
• InChIKey: JMFQNHNVKFCVMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-3-(piperidin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-3-(piperidin-4-ylmethyl)benzamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-N-methyl-3-(4-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.501288
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.45122978
• LogD (pH = 7.4): 0.12824738
• Log P: 2.7069237
• Molar Refractivity: 107.8019 cm^3
• Polarizability: 42.55462 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -4.0
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5