N-(2-ethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxamide

• ChemBase ID: 644799
• Molecular Formular: C25H34N4O2
• Molecular Mass: 422.56306
• Monoisotopic Mass: 422.26817635
• SMILES: C(=O)(N1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C25H34N4O2/c1-3-20-7-4-5-9-24(20)26-25(30)29-14-6-8-22(19-29)28-17-15-27(16-18-28)21-10-12-23(31-2)13-11-21/h4-5,7,9-13,22H,3,6,8,14-19H2,1-2H3,(H,26,30)
• InChIKey: HNTABNUXEVQFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-ethylphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxamide
• Synonyms: N-(2-ethylphenyl)-3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.527143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2116904
• LogD (pH = 7.4): 3.9028518
• Log P: 4.3475304
• Molar Refractivity: 127.2754 cm^3
• Polarizability: 48.005608 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: 3.2
• LOG S: -5.18
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3