2-{4-[4-(3-benzoylpiperidin-1-yl)piperidin-1-yl]phenyl}-N-(pyridin-2-ylmethyl)acetamide

• ChemBase ID: 319911
• Molecular Formular: C31H36N4O2
• Molecular Mass: 496.64314
• Monoisotopic Mass: 496.28382641
• SMILES: N1(CC(C(=O)c2ccccc2)CCC1)C1CCN(c2ccc(CC(=O)NCc3ncccc3)cc2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)N1CCCC(C1)C(=O)c1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C31H36N4O2/c36-30(33-22-27-10-4-5-17-32-27)21-24-11-13-28(14-12-24)34-19-15-29(16-20-34)35-18-6-9-26(23-35)31(37)25-7-2-1-3-8-25/h1-5,7-8,10-14,17,26,29H,6,9,15-16,18-23H2,(H,33,36)
• InChIKey: MLZYXRBODCSFFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(3-benzoylpiperidin-1-yl)piperidin-1-yl]phenyl}-N-(pyridin-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-{4-[4-(3-benzoylpiperidin-1-yl)piperidin-1-yl]phenyl}-N-(pyridin-2-ylmethyl)acetamide
• Synonyms: 2-[4-(3-benzoyl-1,4'-bipiperidin-1'-yl)phenyl]-N-(2-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.292124
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.58383197
• LogD (pH = 7.4): 2.259219
• Log P: 3.7341073
• Molar Refractivity: 147.9427 cm^3
• Polarizability: 56.88083 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -6.51
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8