3-{4-[(3-hydroxyphenyl)methyl]piperazine-1-carbonyl}piperidine-1-carboxamide

• ChemBase ID: 326552
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C18H26N4O3/c19-18(25)22-6-2-4-15(13-22)17(24)21-9-7-20(8-10-21)12-14-3-1-5-16(23)11-14/h1,3,5,11,15,23H,2,4,6-10,12-13H2,(H2,19,25)
• InChIKey: WYYJBBCLZQXVJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(3-hydroxyphenyl)methyl]piperazine-1-carbonyl}piperidine-1-carboxamide
• IUPAC Traditional name: 3-{4-[(3-hydroxyphenyl)methyl]piperazine-1-carbonyl}piperidine-1-carboxamide
• Synonyms: 3-{[4-(3-hydroxybenzyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.416668
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7016844
• LogD (pH = 7.4): 0.17809327
• Log P: 0.22097327
• Molar Refractivity: 95.4231 cm^3
• Polarizability: 36.669815 Å^3
• Polar Surface Area: 90.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.78
• LOG S: -1.79
• Polar Surface Area: 90.11 Å^2
• Rotatable Bonds: 3