4-(piperidin-3-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide

• ChemBase ID: 684351
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: C(=O)(NC1CCN(Cc2ncccc2)CC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H30N4O/c28-23(19-8-6-18(7-9-19)20-4-3-12-24-16-20)26-21-10-14-27(15-11-21)17-22-5-1-2-13-25-22/h1-2,5-9,13,20-21,24H,3-4,10-12,14-17H2,(H,26,28)
• InChIKey: NNMUDQMFWYLYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-3-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
• IUPAC Traditional name: 4-(piperidin-3-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
• Synonyms: 4-piperidin-3-yl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.225769
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0540242
• LogD (pH = 7.4): -0.8657813
• Log P: 1.8456595
• Molar Refractivity: 112.7617 cm^3
• Polarizability: 43.638264 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -1.73
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5