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

• ChemBase ID: 698659
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1nc2c([nH]1)cccc2)Cc1cccnc1
• InChI: InChI=1S/C20H22N4O/c25-20(12-15-5-3-9-21-13-15)24-10-4-6-16(14-24)11-19-22-17-7-1-2-8-18(17)23-19/h1-3,5,7-9,13,16H,4,6,10-12,14H2,(H,22,23)
• InChIKey: YAOHWQNATAEHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.663163
• LogD (pH = 7.4): 1.9741311
• Log P: 1.9793115
• Molar Refractivity: 96.4698 cm^3
• Polarizability: 38.56687 Å^3
• Polar Surface Area: 61.88 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: 2.0
• LOG S: -2.05
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4