N-(3-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide

• ChemBase ID: 775091
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: C(=O)(N1CC(N2CCN(CC2)c2ccccc2)CCC1)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-29-22-11-5-7-19(17-22)24-23(28)27-12-6-10-21(18-27)26-15-13-25(14-16-26)20-8-3-2-4-9-20/h2-5,7-9,11,17,21H,6,10,12-16,18H2,1H3,(H,24,28)
• InChIKey: FQBNYYWLTZYOOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.997823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1959044
• LogD (pH = 7.4): 2.9048352
• Log P: 3.3895404
• Molar Refractivity: 117.6332 cm^3
• Polarizability: 44.398914 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -4.46
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3