N-cyclopropyl-1-{1-[2-(3-methylphenyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 642534
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: C(=O)(C1CN(C2CCN(C(=O)Cc3cc(ccc3)C)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)Cc1cccc(c1)C)NC1CC1
• InChI: InChI=1S/C23H33N3O2/c1-17-4-2-5-18(14-17)15-22(27)25-12-9-21(10-13-25)26-11-3-6-19(16-26)23(28)24-20-7-8-20/h2,4-5,14,19-21H,3,6-13,15-16H2,1H3,(H,24,28)
• InChIKey: BUICWEUWNMVLKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{1-[2-(3-methylphenyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[2-(3-methylphenyl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-[(3-methylphenyl)acetyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.636749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4679788
• LogD (pH = 7.4): -0.1421507
• Log P: 1.9029472
• Molar Refractivity: 111.6315 cm^3
• Polarizability: 43.31313 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.27
• LOG S: -3.79
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5