4-[5-(3-propoxypiperidine-1-carbonyl)-1H-pyrazol-3-yl]phenol

• ChemBase ID: 597795
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(C(=O)N2CC(OCCC)CCC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C18H23N3O3/c1-2-10-24-15-4-3-9-21(12-15)18(23)17-11-16(19-20-17)13-5-7-14(22)8-6-13/h5-8,11,15,22H,2-4,9-10,12H2,1H3,(H,19,20)
• InChIKey: JNGKWLKICQLGAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(3-propoxypiperidine-1-carbonyl)-1H-pyrazol-3-yl]phenol
• IUPAC Traditional name: 4-[5-(3-propoxypiperidine-1-carbonyl)-1H-pyrazol-3-yl]phenol
• Synonyms: 4-{5-[(3-propoxy-1-piperidinyl)carbonyl]-1H-pyrazol-3-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.134276
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5227323
• LogD (pH = 7.4): 2.5150125
• Log P: 2.5228531
• Molar Refractivity: 92.7671 cm^3
• Polarizability: 36.219437 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.6
• LOG S: -1.53
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5