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

• ChemBase ID: 864464
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: N1(C(=O)NCCCC)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: CCCCNC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H34N4O2/c1-3-4-11-22-21(26)25-12-5-6-19(17-25)24-15-13-23(14-16-24)18-7-9-20(27-2)10-8-18/h7-10,19H,3-6,11-17H2,1-2H3,(H,22,26)
• InChIKey: MKDLDOTULXFGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.584144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55661696
• LogD (pH = 7.4): 2.248888
• Log P: 2.6958709
• Molar Refractivity: 109.9484 cm^3
• Polarizability: 42.17949 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -4.25
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3