N-(2,5-dimethoxyphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide

• ChemBase ID: 785610
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: C(=O)(N1CC(N2CCN(CC2)c2ccccc2)CCC1)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1)OC
• InChI: InChI=1S/C24H32N4O3/c1-30-21-10-11-23(31-2)22(17-21)25-24(29)28-12-6-9-20(18-28)27-15-13-26(14-16-27)19-7-4-3-5-8-19/h3-5,7-8,10-11,17,20H,6,9,12-16,18H2,1-2H3,(H,25,29)
• InChIKey: BRGUUDSBTGIUNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethoxyphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,5-dimethoxyphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• Synonyms: N-(2,5-dimethoxyphenyl)-3-(4-phenyl-1-piperazinyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.646224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0639774
• LogD (pH = 7.4): 2.7652364
• Log P: 3.231869
• Molar Refractivity: 124.0964 cm^3
• Polarizability: 46.915478 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -4.44
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 3