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

• ChemBase ID: 594546
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)Cc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)Cc1cccnc1
• InChI: InChI=1S/C20H22N4O/c1-14-4-2-6-17-19(14)23-20(22-17)16-7-10-24(11-8-16)18(25)12-15-5-3-9-21-13-15/h2-6,9,13,16H,7-8,10-12H2,1H3,(H,22,23)
• InChIKey: XTFVKMPFPSRMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• Synonyms: 4-methyl-2-[1-(3-pyridinylacetyl)-4-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7896973
• LogD (pH = 7.4): 2.217808
• Log P: 2.2261777
• Molar Refractivity: 97.0129 cm^3
• Polarizability: 38.48719 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -2.22
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3