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

• ChemBase ID: 757653
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: N1(C(=O)CCc2nc3c([nH]2)cccc3)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N4O/c25-20(12-11-19-22-15-7-1-2-8-16(15)23-19)24-14-6-4-10-18(24)17-9-3-5-13-21-17/h1-3,5,7-9,13,18H,4,6,10-12,14H2,(H,22,23)
• InChIKey: FMTUDVHOCFBTFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2504678
• LogD (pH = 7.4): 2.4942515
• Log P: 2.498436
• Molar Refractivity: 95.7389 cm^3
• Polarizability: 38.56643 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: 2.4
• LOG S: -2.39
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4