4-(4-chlorophenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]butanamide

• ChemBase ID: 424532
• Molecular Formular: C21H26ClN3O
• Molecular Mass: 371.90364
• Monoisotopic Mass: 371.17644015
• SMILES: N1(Cc2ncccc2)CCC(NC(=O)CCCc2ccc(Cl)cc2)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)Cc1ccccn1)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H26ClN3O/c22-18-9-7-17(8-10-18)4-3-6-21(26)24-19-11-14-25(15-12-19)16-20-5-1-2-13-23-20/h1-2,5,7-10,13,19H,3-4,6,11-12,14-16H2,(H,24,26)
• InChIKey: MDUJTEFNLXBDCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]butanamide
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]butanamide
• Synonyms: 4-(4-chlorophenyl)-N-[1-(2-pyridinylmethyl)-4-piperidinyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.971259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4422587
• LogD (pH = 7.4): 2.926622
• Log P: 3.1359882
• Molar Refractivity: 105.4759 cm^3
• Polarizability: 41.30297 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -2.92
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7