N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase ID: 413622
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(C(=O)CCC(C(=O)NCCCn2c(ncc2)C)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCCn1ccnc1C
• InChI: InChI=1S/C22H30N4O2/c1-18-23-13-16-25(18)15-6-12-24-22(28)20-10-11-21(27)26(17-20)14-5-9-19-7-3-2-4-8-19/h2-4,7-8,13,16,20H,5-6,9-12,14-15,17H2,1H3,(H,24,28)
• InChIKey: JGHHTBSDJRHCPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(2-methylimidazol-1-yl)propyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• Synonyms: N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.676069
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41879556
• LogD (pH = 7.4): 1.1867014
• Log P: 1.4316752
• Molar Refractivity: 109.7756 cm^3
• Polarizability: 42.286713 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -4.4
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 9