1-(3-{[3-(3-methoxypiperidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy}phenyl)ethan-1-one

• ChemBase ID: 641370
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C19H23N3O4/c1-13(23)14-5-3-6-16(9-14)26-12-15-10-18(21-20-15)19(24)22-8-4-7-17(11-22)25-2/h3,5-6,9-10,17H,4,7-8,11-12H2,1-2H3,(H,20,21)
• InChIKey: MKJUZEVCYPTFHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[3-(3-methoxypiperidine-1-carbonyl)-1H-pyrazol-5-yl]methoxy}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-{[5-(3-methoxypiperidine-1-carbonyl)-2H-pyrazol-3-yl]methoxy}phenyl)ethanone
• Synonyms: 1-[3-({3-[(3-methoxy-1-piperidinyl)carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.081393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4242997
• LogD (pH = 7.4): 1.4234307
• Log P: 1.4243121
• Molar Refractivity: 97.856 cm^3
• Polarizability: 36.870525 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.52
• LOG S: -3.93
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 5