3-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-N-(pyridin-3-yl)benzamide

• ChemBase ID: 784045
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1cc(C(=O)Nc2cnccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCCCC1c1ccccn1)Nc1cccnc1
• InChI: InChI=1S/C23H24N4O/c28-23(26-20-9-6-12-24-16-20)19-8-5-7-18(15-19)17-27-14-4-2-11-22(27)21-10-1-3-13-25-21/h1,3,5-10,12-13,15-16,22H,2,4,11,14,17H2,(H,26,28)
• InChIKey: JTPNEMWQKOFPTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-N-(pyridin-3-yl)benzamide
• IUPAC Traditional name: 3-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-N-(pyridin-3-yl)benzamide
• Synonyms: N-pyridin-3-yl-3-[(2-pyridin-2-ylpiperidin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.629879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9429922
• LogD (pH = 7.4): 3.3050609
• Log P: 3.43945
• Molar Refractivity: 111.7981 cm^3
• Polarizability: 42.58941 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.27
• LOG S: -3.41
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5