N-benzyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxamide

• ChemBase ID: 845585
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: N1(C(=O)NCc2ccccc2)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H32N4O2/c1-30-23-11-9-21(10-12-23)26-14-16-27(17-15-26)22-8-5-13-28(19-22)24(29)25-18-20-6-3-2-4-7-20/h2-4,6-7,9-12,22H,5,8,13-19H2,1H3,(H,25,29)
• InChIKey: VGDHPUNKXUFLAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-benzyl-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxamide
• Synonyms: N-benzyl-3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.285928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95719117
• LogD (pH = 7.4): 2.649462
• Log P: 3.096445
• Molar Refractivity: 120.6874 cm^3
• Polarizability: 46.25037 Å^3
• Polar Surface Area: 48.05 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: 3.18
• LOG S: -4.86
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4