1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(3-methylphenyl)ethan-1-one

• ChemBase ID: 410260
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)Cc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N3O/c1-15-6-4-7-16(12-15)13-20(25)24-11-5-8-17(14-24)21-22-18-9-2-3-10-19(18)23-21/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,22,23)
• InChIKey: QVCVBGYORORPLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
• Synonyms: 2-{1-[(3-methylphenyl)acetyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7275305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.401178
• LogD (pH = 7.4): 3.5965106
• Log P: 3.5997577
• Molar Refractivity: 99.0158 cm^3
• Polarizability: 39.41299 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.74
• LOG S: -4.82
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3