1-(4-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase ID: 371805
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: CC(=O)c1ccc(cc1)CN1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H25N3O/c1-15-4-3-5-20-21(15)24-22(23-20)19-10-12-25(13-11-19)14-17-6-8-18(9-7-17)16(2)26/h3-9,19H,10-14H2,1-2H3,(H,23,24)
• InChIKey: BKNOTHZDPPXLNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenyl)ethanone
• Synonyms: 1-(4-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.866325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4455659
• LogD (pH = 7.4): 2.76333
• Log P: 3.6647365
• Molar Refractivity: 105.1921 cm^3
• Polarizability: 41.55847 Å^3
• Polar Surface Area: 48.99 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: 3.45
• LOG S: -3.67
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4