1-(4-benzylpiperidin-1-yl)-3-[1-(1H-imidazole-4-carbonyl)piperidin-4-yl]propan-1-one

• ChemBase ID: 347813
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)nc[nH]c1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CCC1CCN(CC1)C(=O)c1c[nH]cn1
• InChI: InChI=1S/C24H32N4O2/c29-23(27-12-10-21(11-13-27)16-20-4-2-1-3-5-20)7-6-19-8-14-28(15-9-19)24(30)22-17-25-18-26-22/h1-5,17-19,21H,6-16H2,(H,25,26)
• InChIKey: WODNWDRZZLPFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperidin-1-yl)-3-[1-(1H-imidazole-4-carbonyl)piperidin-4-yl]propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperidin-1-yl)-3-[1-(1H-imidazole-4-carbonyl)piperidin-4-yl]propan-1-one
• Synonyms: 4-benzyl-1-{3-[1-(1H-imidazol-4-ylcarbonyl)-4-piperidinyl]propanoyl}piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -4.75
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.5942843
• LogD (pH = 7.4): 2.6008422
• Log P: 2.6010668
• Molar Refractivity: 118.0728 cm^3
• Polarizability: 45.035698 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.883128
• H Acceptors: 3