N-(3-butanamidophenyl)-3-(hydroxymethyl)-4-methylpiperazine-1-carboxamide

• ChemBase ID: 436656
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: C(=O)(N1CC(N(CC1)C)CO)Nc1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)NC(=O)N1CCN(C(C1)CO)C
• InChI: InChI=1S/C17H26N4O3/c1-3-5-16(23)18-13-6-4-7-14(10-13)19-17(24)21-9-8-20(2)15(11-21)12-22/h4,6-7,10,15,22H,3,5,8-9,11-12H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: LAFCMSOGMJYYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-butanamidophenyl)-3-(hydroxymethyl)-4-methylpiperazine-1-carboxamide
• IUPAC Traditional name: N-(3-butanamidophenyl)-3-(hydroxymethyl)-4-methylpiperazine-1-carboxamide
• Synonyms: N-[3-(butyrylamino)phenyl]-3-(hydroxymethyl)-4-methylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0529585
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.43620297
• LogD (pH = 7.4): 0.8178002
• Log P: 0.9243623
• Molar Refractivity: 95.4946 cm^3
• Polarizability: 35.547764 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.26
• LOG S: -2.71
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 5