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

• ChemBase ID: 424475
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N4O/c25-20(6-5-19-22-17-3-1-2-4-18(17)23-19)24-13-9-16(10-14-24)15-7-11-21-12-8-15/h1-4,7-8,11-12,16H,5-6,9-10,13-14H2,(H,22,23)
• InChIKey: SEVZJPPBBYSMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1-[4-(pyridin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1-[4-(pyridin-4-yl)piperidin-1-yl]propan-1-one
• Synonyms: 2-{3-oxo-3-[4-(4-pyridinyl)-1-piperidinyl]propyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5525216
• LogD (pH = 7.4): 1.8956403
• Log P: 1.9013578
• Molar Refractivity: 96.5468 cm^3
• Polarizability: 38.567436 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: 2.37
• LOG S: -2.36
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4